3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C25H20F4N2OS — CID 172618586

IUPAC3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESN#Cc1cscc1-c1ccc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1
InChIInChI=1S/C25H20F4N2OS/c26-22-11-20(25(27,28)29)8-9-23(22)31-24(32)18-3-1-2-17(10-18)15-4-6-16(7-5-15)21-14-33-13-19(21)12-30/h4-9,11,13-14,17-18H,1-3,10H2,(H,31,32)
InChIKeyNTMQMNUWHDYBCS-UHFFFAOYSA-N
MW472.51 g/mol
LogP7.36
Rot. Bonds4

About 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172618586) has the molecular formula C25H20F4N2OS and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
PubChem CID172618586
Molecular FormulaC25H20F4N2OS
Molecular Weight472.51 g/mol
Exact Mass472.12
IUPAC Name3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESN#Cc1cscc1-c1ccc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1
InChIInChI=1S/C25H20F4N2OS/c26-22-11-20(25(27,28)29)8-9-23(22)31-24(32)18-3-1-2-17(10-18)15-4-6-16(7-5-15)21-14-33-13-19(21)12-30/h4-9,11,13-14,17-18H,1-3,10H2,(H,31,32)
InChIKeyNTMQMNUWHDYBCS-UHFFFAOYSA-N
XLogP7.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618274
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172617692
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[2-(oxan-4-yloxymethyl)phenyl]phenyl]cyclohexane-1-carboxamide
CID 172618244
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617826
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618481
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 172618458
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 172618058
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618678
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 172618586) is 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is N#Cc1cscc1-c1ccc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1.
What is the InChIKey of 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is NTMQMNUWHDYBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2OS/c26-22-11-20(25(27,28)29)8-9-23(22)31-24(32)18-3-1-2-17(10-18)15-4-6-16(7-5-15)21-14-33-13-19(21)12-30/h4-9,11,13-14,17-18H,1-3,10H2,(H,31,32).
What are the key properties of 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).