(3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one

C29H44ClF3N2O3 — CID 58246878

About (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one

(3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one (PubChem CID 58246878) has the molecular formula C29H44ClF3N2O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one
• PubChem CID: 58246878
• Molecular Formula: C29H44ClF3N2O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.30
• IUPAC Name: (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1)CC1CCC(F)(F)CC1
• InChI: InChI=1S/C29H44ClF3N2O3/c1-34-19-22(17-21-10-13-28(32,33)14-11-21)18-26(36)35-15-6-7-23(20-35)29(37,12-3-4-16-38-2)24-8-5-9-25(30)27(24)31/h5,8-9,21-23,34,37H,3-4,6-7,10-20H2,1-2H3/t22-,23-,29+/m1/s1
• InChIKey: MTEZERBQIRHKDG-SGQNLQFHSA-N
• XLogP: 6.16
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	6.16
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 (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one?

The IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one (CID 58246878) is (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one.

What is the SMILES notation for (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one?

The canonical SMILES for (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1)CC1CCC(F)(F)CC1.

What is the InChIKey of (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one?

The InChIKey is MTEZERBQIRHKDG-SGQNLQFHSA-N. The full InChI is InChI=1S/C29H44ClF3N2O3/c1-34-19-22(17-21-10-13-28(32,33)14-11-21)18-26(36)35-15-6-7-23(20-35)29(37,12-3-4-16-38-2)24-8-5-9-25(30)27(24)31/h5,8-9,21-23,34,37H,3-4,6-7,10-20H2,1-2H3/t22-,23-,29+/m1/s1.

What are the key properties of (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one?

(3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one has a molecular weight of 561.13 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).