(3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide

C29H38F2N2O5 — CID 42641563

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

(3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 42641563) has the molecular formula C29H38F2N2O5 and a molecular weight of 532.63 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 42641563
• Molecular Formula: C29H38F2N2O5
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.27
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cc(F)cc(F)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C29H38F2N2O5/c1-36-9-3-4-20-12-21(14-26(13-20)38-11-10-37-2)19-33(25-5-6-25)28(34)27-18-32-8-7-29(27,35)22-15-23(30)17-24(31)16-22/h12-17,25,27,32,35H,3-11,18-19H2,1-2H3/t27-,29+/m1/s1
• InChIKey: OPUYLKSOQDPFIT-PXJZQJOASA-N
• XLogP: 3.56
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (CID 42641563) is (3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cc(F)cc(F)c2)C2CC2)cc(OCCOC)c1.

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

The InChIKey is OPUYLKSOQDPFIT-PXJZQJOASA-N. The full InChI is InChI=1S/C29H38F2N2O5/c1-36-9-3-4-20-12-21(14-26(13-20)38-11-10-37-2)19-33(25-5-6-25)28(34)27-18-32-8-7-29(27,35)22-15-23(30)17-24(31)16-22/h12-17,25,27,32,35H,3-11,18-19H2,1-2H3/t27-,29+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,5-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 42641563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).