2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide

C27H30F3NO2 — CID 132516377

IUPAC2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide
SMILESCC(C)(C)C(=O)N(/C=C/C[C@]1(c2ccc(C(F)(F)F)cc2)CCCCC1=O)c1ccccc1
InChIInChI=1S/C27H30F3NO2/c1-25(2,3)24(33)31(22-10-5-4-6-11-22)19-9-18-26(17-8-7-12-23(26)32)20-13-15-21(16-14-20)27(28,29)30/h4-6,9-11,13-16,19H,7-8,12,17-18H2,1-3H3/b19-9+/t26-/m0/s1
InChIKeyDVFZJULPPAROIJ-QSKBTGAVSA-N
MW457.54 g/mol
LogP7.07
Rot. Bonds5

About 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide

2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide (PubChem CID 132516377) has the molecular formula C27H30F3NO2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide
PubChem CID132516377
Molecular FormulaC27H30F3NO2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide
SMILESCC(C)(C)C(=O)N(/C=C/C[C@]1(c2ccc(C(F)(F)F)cc2)CCCCC1=O)c1ccccc1
InChIInChI=1S/C27H30F3NO2/c1-25(2,3)24(33)31(22-10-5-4-6-11-22)19-9-18-26(17-8-7-12-23(26)32)20-13-15-21(16-14-20)27(28,29)30/h4-6,9-11,13-16,19H,7-8,12,17-18H2,1-3H3/b19-9+/t26-/m0/s1
InChIKeyDVFZJULPPAROIJ-QSKBTGAVSA-N
XLogP7.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide?
The IUPAC name of 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide (CID 132516377) is 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide?
The canonical SMILES for 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide is CC(C)(C)C(=O)N(/C=C/C[C@]1(c2ccc(C(F)(F)F)cc2)CCCCC1=O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide?
The InChIKey is DVFZJULPPAROIJ-QSKBTGAVSA-N. The full InChI is InChI=1S/C27H30F3NO2/c1-25(2,3)24(33)31(22-10-5-4-6-11-22)19-9-18-26(17-8-7-12-23(26)32)20-13-15-21(16-14-20)27(28,29)30/h4-6,9-11,13-16,19H,7-8,12,17-18H2,1-3H3/b19-9+/t26-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide?
2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide has a molecular weight of 457.54 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-enyl]-N-phenylpropanamide is sourced from PubChem (CID 132516377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).