ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7159395

Cc1cc(nn1CC(=O)NCCCn2c(cc(n2)C(F)(F)F)C3CC3)C(F)F

Chemical ID:

7159395

Name [?]:

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-acetamide

SMILES [?]:

Cc1cc(nn1CC(=O)NCCCn2c(cc(n2)C(F)(F)F)C3CC3)C(F)F

InChi [?]:

InChI=1/C17H20F5N5O/c1-10-7-12(16(18)19)24-27(10)9-15(28)23-5-2-6-26-13(11-3-4-11)8-14(25-26)17(20,21)22/h7-8,11,16H,2-6,9H2,1H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,12,24,25,11,13,3,16,7,2,23,4,15,17,8,26,19,27,28,20,21,22,10,5,18,14,6,9/E:(3,4)(18,19)(20,21,22)/rA:28nCCCCNNCCONCCCNCCCNCFFFCCCCFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;d15;s16;s14d17;s17;s19;s19;s19;s15;s23;s23s24;s4;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀F₅N₅O
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	8.7623
Area:	614.375
Solvation:	-6.59706
Coulombic:	-57.0066

Bond Count [?]

All:	30
Single:	25
Double:	5
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	405.366
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.56
LogP (Chemaxon):	1.57

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