2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide

C24H22F7NO2 — CID 87889272

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@]1(c2ccccc2)CCC(=O)[C@@H](F)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7NO2/c1-21(2,15-10-16(23(26,27)28)12-17(11-15)24(29,30)31)20(34)32-22(14-6-4-3-5-7-14)9-8-19(33)18(25)13-22/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,32,34)/t18-,22+/m0/s1
InChIKeyYKFUXEFHZLIIGX-PGRDOPGGSA-N
MW489.43 g/mol
LogP6.10
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide (PubChem CID 87889272) has the molecular formula C24H22F7NO2 and a molecular weight of 489.43 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide
PubChem CID87889272
Molecular FormulaC24H22F7NO2
Molecular Weight489.43 g/mol
Exact Mass489.15
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@]1(c2ccccc2)CCC(=O)[C@@H](F)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7NO2/c1-21(2,15-10-16(23(26,27)28)12-17(11-15)24(29,30)31)20(34)32-22(14-6-4-3-5-7-14)9-8-19(33)18(25)13-22/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,32,34)/t18-,22+/m0/s1
InChIKeyYKFUXEFHZLIIGX-PGRDOPGGSA-N
XLogP6.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide (CID 87889272) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide is CC(C)(C(=O)N[C@]1(c2ccccc2)CCC(=O)[C@@H](F)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide?
The InChIKey is YKFUXEFHZLIIGX-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H22F7NO2/c1-21(2,15-10-16(23(26,27)28)12-17(11-15)24(29,30)31)20(34)32-22(14-6-4-3-5-7-14)9-8-19(33)18(25)13-22/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,32,34)/t18-,22+/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide has a molecular weight of 489.43 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R,3S)-3-fluoro-4-oxo-1-phenylcyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 87889272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).