4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

C20H17ClF4N2O — CID 42597431

IUPAC4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCC1CC(F)(c2ncccc2Cl)CC=C1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF4N2O/c1-12-11-19(22,17-16(21)3-2-10-26-17)9-8-15(12)18(28)27-14-6-4-13(5-7-14)20(23,24)25/h2-8,10,12H,9,11H2,1H3,(H,27,28)
InChIKeyOGXFPVNRHAOABS-UHFFFAOYSA-N
MW412.81 g/mol
LogP5.91
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (PubChem CID 42597431) has the molecular formula C20H17ClF4N2O and a molecular weight of 412.81 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
PubChem CID42597431
Molecular FormulaC20H17ClF4N2O
Molecular Weight412.81 g/mol
Exact Mass412.10
IUPAC Name4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCC1CC(F)(c2ncccc2Cl)CC=C1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF4N2O/c1-12-11-19(22,17-16(21)3-2-10-26-17)9-8-15(12)18(28)27-14-6-4-13(5-7-14)20(23,24)25/h2-8,10,12H,9,11H2,1H3,(H,27,28)
InChIKeyOGXFPVNRHAOABS-UHFFFAOYSA-N
XLogP5.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.81
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 42600843
[4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 87422928
(3R)-3-methyl-1-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 67008163
3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315
3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 74434300
N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide
CID 67498795
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11349537
(3R)-N-(4-tert-butylphenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 67007688
4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-1-carboxamide
CID 71165123
1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162930
3-chloro-N-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 122535159

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (CID 42597431) is 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is CC1CC(F)(c2ncccc2Cl)CC=C1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The InChIKey is OGXFPVNRHAOABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O/c1-12-11-19(22,17-16(21)3-2-10-26-17)9-8-15(12)18(28)27-14-6-4-13(5-7-14)20(23,24)25/h2-8,10,12H,9,11H2,1H3,(H,27,28).
What are the key properties of 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide has a molecular weight of 412.81 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 42597431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).