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

C20H18F4N2O — CID 42600843

IUPAC4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCc1cccnc1C1(F)CC=C(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F4N2O/c1-13-3-2-12-25-17(13)19(21)10-8-14(9-11-19)18(27)26-16-6-4-15(5-7-16)20(22,23)24/h2-8,12H,9-11H2,1H3,(H,26,27)
InChIKeyODBRHZFYFBORIC-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.32
Rot. Bonds3

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

4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (PubChem CID 42600843) has the molecular formula C20H18F4N2O and a molecular weight of 378.37 g/mol. Its IUPAC name is 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
PubChem CID42600843
Molecular FormulaC20H18F4N2O
Molecular Weight378.37 g/mol
Exact Mass378.14
IUPAC Name4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCc1cccnc1C1(F)CC=C(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F4N2O/c1-13-3-2-12-25-17(13)19(21)10-8-14(9-11-19)18(27)26-16-6-4-15(5-7-16)20(22,23)24/h2-8,12H,9-11H2,1H3,(H,26,27)
InChIKeyODBRHZFYFBORIC-UHFFFAOYSA-N
XLogP5.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.32
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]piperidine-1-carboxamide
CID 11349537
4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 42597431
N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide
CID 67498795
(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
N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 18569220
4-methyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860907
N-(4-cyanophenyl)-4-fluoro-4-(3-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 11461873
1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162930
4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide
CID 57336140
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide
CID 57336000

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The IUPAC name of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (CID 42600843) is 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The canonical SMILES for 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is Cc1cccnc1C1(F)CC=C(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The InChIKey is ODBRHZFYFBORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O/c1-13-3-2-12-25-17(13)19(21)10-8-14(9-11-19)18(27)26-16-6-4-15(5-7-16)20(22,23)24/h2-8,12H,9-11H2,1H3,(H,26,27).
What are the key properties of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide has a molecular weight of 378.37 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 42600843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).