2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C45H68ClF4N5O7 — CID 87304140

About 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 87304140) has the molecular formula C45H68ClF4N5O7 and a molecular weight of 902.51 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• PubChem CID: 87304140
• Molecular Formula: C45H68ClF4N5O7
• Molecular Weight: 902.51 g/mol
• Exact Mass: 901.47
• IUPAC Name: 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• SMILES: CNC[C@H](CC1CCC(F)(F)CC1)NC(=O)N1CCOC(C(O)(CCCCOC)c2cccc(Cl)c2)C1.COCCCC[C@@](O)(NC(=O)N1CCCCC1)c1cccc(F)c1F
• InChI: InChI=1S/C27H42ClF2N3O4.C18H26F2N2O3/c1-31-18-23(16-20-8-11-26(29,30)12-9-20)32-25(34)33-13-15-37-24(19-33)27(35,10-3-4-14-36-2)21-6-5-7-22(28)17-21;1-25-13-6-3-10-18(24,14-8-7-9-15(19)16(14)20)21-17(23)22-11-4-2-5-12-22/h5-7,17,20,23-24,31,35H,3-4,8-16,18-19H2,1-2H3,(H,32,34);7-9,24H,2-6,10-13H2,1H3,(H,21,23)/t23-,24?,27?;18-/m00/s1
• InChIKey: JXDPYVIVJDENIO-NETRZQEBSA-N
• XLogP: 7.68
• TPSA: 144.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.51
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The IUPAC name of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 87304140) is 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

What is the SMILES notation for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The canonical SMILES for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is CNC[C@H](CC1CCC(F)(F)CC1)NC(=O)N1CCOC(C(O)(CCCCOC)c2cccc(Cl)c2)C1.COCCCC[C@@](O)(NC(=O)N1CCCCC1)c1cccc(F)c1F.

What is the InChIKey of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The InChIKey is JXDPYVIVJDENIO-NETRZQEBSA-N. The full InChI is InChI=1S/C27H42ClF2N3O4.C18H26F2N2O3/c1-31-18-23(16-20-8-11-26(29,30)12-9-20)32-25(34)33-13-15-37-24(19-33)27(35,10-3-4-14-36-2)21-6-5-7-22(28)17-21;1-25-13-6-3-10-18(24,14-8-7-9-15(19)16(14)20)21-17(23)22-11-4-2-5-12-22/h5-7,17,20,23-24,31,35H,3-4,8-16,18-19H2,1-2H3,(H,32,34);7-9,24H,2-6,10-13H2,1H3,(H,21,23)/t23-,24?,27?;18-/m00/s1.

What are the key properties of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 902.51 g/mol, XLogP of 7.68, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]morpholine-4-carboxamide;N-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 87304140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).