ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6005134

Cc1cc(no1)NC(=O)CN(CCCN2CCOCC2)C(=O)c3ccc(cc3)C(F)(F)F

Chemical ID:

6005134

Name [?]:

N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-(3-morpholinopropyl)-4-(trifluoromethyl)benzamide

SMILES [?]:

Cc1cc(no1)NC(=O)CN(CCCN2CCOCC2)C(=O)c3ccc(cc3)C(F)(F)F

InChi [?]:

InChI=1/C21H25F3N4O4/c1-15-13-18(26-32-15)25-19(29)14-28(8-2-7-27-9-11-31-12-10-27)20(30)16-3-5-17(6-4-16)21(22,23)24/h3-6,13H,2,7-12,14H2,1H3,(H,25,26,29)

InChi Info:

AuxInfo=1/1/N:1,13,24,28,25,27,14,12,16,20,17,19,3,10,2,23,26,4,8,21,29,30,31,32,7,5,15,11,9,22,18,6/E:(3,4)(5,6)(9,10)(11,12)(22,23,24)/rA:32nCCCCNONCOCNCCCNCCOCCCOCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅F₃N₄O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.99987
Area:	664.414
Solvation:	-6.61049
Coulombic:	-72.379

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.443
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.33
LogP (Chemaxon):	2.06

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