N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide

C30H37F3N2O2 — CID 158533222

About N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide

N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 158533222) has the molecular formula C30H37F3N2O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 158533222
• Molecular Formula: C30H37F3N2O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide
• SMILES: Cc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C30H37F3N2O2/c1-21-10-12-22(13-11-21)26-20-24(26)8-4-2-5-9-27(29(37)35-18-6-3-7-19-35)34-28(36)23-14-16-25(17-15-23)30(31,32)33/h10-17,24,26-27H,2-9,18-20H2,1H3,(H,34,36)/t24-,26+,27+/m1/s1
• InChIKey: IOMLECLKOOQAJO-STXQHDJLSA-N
• XLogP: 6.88
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide (CID 158533222) is N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide is Cc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N2CCCCC2)cc1.

What is the InChIKey of N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is IOMLECLKOOQAJO-STXQHDJLSA-N. The full InChI is InChI=1S/C30H37F3N2O2/c1-21-10-12-22(13-11-21)26-20-24(26)8-4-2-5-9-27(29(37)35-18-6-3-7-19-35)34-28(36)23-14-16-25(17-15-23)30(31,32)33/h10-17,24,26-27H,2-9,18-20H2,1H3,(H,34,36)/t24-,26+,27+/m1/s1.

What are the key properties of N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide?

N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 514.63 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 158533222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).