ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5874310

CCCCN(CCC(=O)NC(C)c1ccccc1)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F

Chemical ID:

5874310

Name [?]:

3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-butyl-amino]-N-(1-phenylethyl)propanamide

SMILES [?]:

CCCCN(CCC(=O)NC(C)c1ccccc1)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F

InChi [?]:

InChI=1/C24H27F6N3O2/c1-3-4-11-33(12-10-21(34)31-16(2)17-8-6-5-7-9-17)22(35)32-20-14-18(23(25,26)27)13-19(15-20)24(28,29)30/h5-9,13-16H,3-4,10-12H2,1-2H3,(H,31,34)(H,32,35)

InChi Info:

AuxInfo=1/1/N:1,12,2,3,16,15,17,14,18,7,4,6,25,23,27,11,13,24,26,22,8,19,32,28,33,34,35,29,30,31,10,21,5,9,20/E:(6,7)(8,9)(14,15)(18,19)(23,24)(25,26,27,28,29,30)/rA:35cCCCCNCCCONCCCCCCCCCONCCCCCCCFFFCFFF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s11;s13;d14;s15;d16;d13s17;s5;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s28;s28;s24;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇F₆N₃O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6443
Area:	736.367
Solvation:	-4.76483
Coulombic:	-88.6209

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	503.481
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.82
LogP (Chemaxon):	5.86

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value