4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide

C27H33F3N2O2 — CID 157353222

IUPAC4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide
SMILESCc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C27H33F3N2O2/c1-17-13-18(2)22(19(3)14-17)16-31-23-9-4-5-10-24(23)32-26(34)12-11-25(33)20-7-6-8-21(15-20)27(28,29)30/h6-8,13-15,23-24,31H,4-5,9-12,16H2,1-3H3,(H,32,34)/t23-,24-/m0/s1
InChIKeyXTGAIAGCZDUKOD-ZEQRLZLVSA-N
MW474.57 g/mol
LogP5.81
Rot. Bonds8

About 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide

4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide (PubChem CID 157353222) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide
PubChem CID157353222
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide
SMILESCc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C27H33F3N2O2/c1-17-13-18(2)22(19(3)14-17)16-31-23-9-4-5-10-24(23)32-26(34)12-11-25(33)20-7-6-8-21(15-20)27(28,29)30/h6-8,13-15,23-24,31H,4-5,9-12,16H2,1-3H3,(H,32,34)/t23-,24-/m0/s1
InChIKeyXTGAIAGCZDUKOD-ZEQRLZLVSA-N
XLogP5.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide?
The IUPAC name of 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide (CID 157353222) is 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide.
What is the SMILES notation for 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide?
The canonical SMILES for 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide is Cc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide?
The InChIKey is XTGAIAGCZDUKOD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-17-13-18(2)22(19(3)14-17)16-31-23-9-4-5-10-24(23)32-26(34)12-11-25(33)20-7-6-8-21(15-20)27(28,29)30/h6-8,13-15,23-24,31H,4-5,9-12,16H2,1-3H3,(H,32,34)/t23-,24-/m0/s1.
What are the key properties of 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide?
4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide has a molecular weight of 474.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(trifluoromethyl)phenyl]-N-[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]butanamide is sourced from PubChem (CID 157353222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).