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

C26H32ClF2N3O3 — CID 42642470

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

(3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide (PubChem CID 42642470) has the molecular formula C26H32ClF2N3O3 and a molecular weight of 508.01 g/mol. Its IUPAC name is (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
• PubChem CID: 42642470
• Molecular Formula: C26H32ClF2N3O3
• Molecular Weight: 508.01 g/mol
• Exact Mass: 507.21
• IUPAC Name: (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(OC)c2ccc(F)c(F)c2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C26H32ClF2N3O3/c1-34-11-3-4-19-12-17(22(27)15-31-19)16-32(20-6-7-20)25(33)21-14-30-10-9-26(21,35-2)18-5-8-23(28)24(29)13-18/h5,8,12-13,15,20-21,30H,3-4,6-7,9-11,14,16H2,1-2H3/t21-,26+/m1/s1
• InChIKey: WLBQRPVDVQJHDG-RLWLMLJZSA-N
• XLogP: 4.23
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.01
LogP ≤ 5	4.23
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 (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide (CID 42642470) is (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(OC)c2ccc(F)c(F)c2)C2CC2)c(Cl)cn1.

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

The InChIKey is WLBQRPVDVQJHDG-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H32ClF2N3O3/c1-34-11-3-4-19-12-17(22(27)15-31-19)16-32(20-6-7-20)25(33)21-14-30-10-9-26(21,35-2)18-5-8-23(28)24(29)13-18/h5,8,12-13,15,20-21,30H,3-4,6-7,9-11,14,16H2,1-2H3/t21-,26+/m1/s1.

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

(3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide has a molecular weight of 508.01 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide is sourced from PubChem (CID 42642470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).