(3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

C26H31ClF2N2O3 — CID 42642011

About (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (PubChem CID 42642011) has the molecular formula C26H31ClF2N2O3 and a molecular weight of 492.99 g/mol. Its IUPAC name is (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 42642011
• Molecular Formula: C26H31ClF2N2O3
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.20
• IUPAC Name: (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
• SMILES: COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
• InChI: InChI=1S/C26H31ClF2N2O3/c1-34-12-2-3-17-4-8-22(27)18(13-17)16-31(20-6-7-20)25(32)21-15-30-11-10-26(21,33)19-5-9-23(28)24(29)14-19/h4-5,8-9,13-14,20-21,30,33H,2-3,6-7,10-12,15-16H2,1H3/t21-,26+/m1/s1
• InChIKey: FAHCBYJKBBACKL-RLWLMLJZSA-N
• XLogP: 4.19
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (CID 42642011) is (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1.

What is the InChIKey of (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The InChIKey is FAHCBYJKBBACKL-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H31ClF2N2O3/c1-34-12-2-3-17-4-8-22(27)18(13-17)16-31(20-6-7-20)25(32)21-15-30-11-10-26(21,33)19-5-9-23(28)24(29)14-19/h4-5,8-9,13-14,20-21,30,33H,2-3,6-7,10-12,15-16H2,1H3/t21-,26+/m1/s1.

What are the key properties of (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide has a molecular weight of 492.99 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 42642011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).