(3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide

C33H38F2N2O4 — CID 11848087

About (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide (PubChem CID 11848087) has the molecular formula C33H38F2N2O4 and a molecular weight of 564.67 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide
• PubChem CID: 11848087
• Molecular Formula: C33H38F2N2O4
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.28
• IUPAC Name: (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide
• SMILES: COCCCOc1cc(CN(C(=O)[C@H]2CNCC(F)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
• InChI: InChI=1S/C33H38F2N2O4/c1-39-14-7-15-41-29-17-23(16-28(19-29)40-2)21-37(27-12-13-27)32(38)30-20-36-22-33(34,35)31(30)26-11-6-10-25(18-26)24-8-4-3-5-9-24/h3-6,8-11,16-19,27,30-31,36H,7,12-15,20-22H2,1-2H3/t30-,31+/m0/s1
• InChIKey: FESMWTZCSROSKG-IOWSJCHKSA-N
• XLogP: 5.91
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide (CID 11848087) is (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide is COCCCOc1cc(CN(C(=O)[C@H]2CNCC(F)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1.

What is the InChIKey of (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide?

The InChIKey is FESMWTZCSROSKG-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H38F2N2O4/c1-39-14-7-15-41-29-17-23(16-28(19-29)40-2)21-37(27-12-13-27)32(38)30-20-36-22-33(34,35)31(30)26-11-6-10-25(18-26)24-8-4-3-5-9-24/h3-6,8-11,16-19,27,30-31,36H,7,12-15,20-22H2,1-2H3/t30-,31+/m0/s1.

What are the key properties of (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide?

(3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-cyclopropyl-5,5-difluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 11848087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).