trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C15H15F3N2O — CID 95568627

IUPACtrans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)12-6-3-5-10(8-12)14(21)20-13-7-2-1-4-11(13)9-19/h1-2,4,7,10,12H,3,5-6,8H2,(H,20,21)/t10-,12-/m0/s1
InChIKeyGYLVGAPYYLAQIK-JQWIXIFHSA-N
MW296.29 g/mol
LogP3.87
Rot. Bonds2

About trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 95568627) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID95568627
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Nametrans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)12-6-3-5-10(8-12)14(21)20-13-7-2-1-4-11(13)9-19/h1-2,4,7,10,12H,3,5-6,8H2,(H,20,21)/t10-,12-/m0/s1
InChIKeyGYLVGAPYYLAQIK-JQWIXIFHSA-N
XLogP3.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119437919
N-(3-chloro-2-methylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 46485912
N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60528238
N-(2-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 79005674
4-N-(2-chlorophenyl)-1-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109150947
4-N-(2-cyanophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150350
N-[4-(2-cyanoanilino)phenyl]cyclobutanecarboxamide
CID 112989877
N-(2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106737104
N-(2,6-difluoro-3-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103097942
N-(2-cyanophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103760486
N-(2-bromo-5-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103753587
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55777756

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 95568627) is trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is N#Cc1ccccc1NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is GYLVGAPYYLAQIK-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-15(17,18)12-6-3-5-10(8-12)14(21)20-13-7-2-1-4-11(13)9-19/h1-2,4,7,10,12H,3,5-6,8H2,(H,20,21)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 296.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95568627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).