N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide

C28H42F5N3O3 — CID 67191681

About N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide

N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide (PubChem CID 67191681) has the molecular formula C28H42F5N3O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide
• PubChem CID: 67191681
• Molecular Formula: C28H42F5N3O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.31
• IUPAC Name: N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCC(F)(F)CC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cc(F)cc(F)c2F)C1
• InChI: InChI=1S/C28H42F5N3O3/c1-34-17-22(14-19-7-10-27(32,33)11-8-19)35-26(37)36-12-5-6-20(18-36)28(38,9-3-4-13-39-2)23-15-21(29)16-24(30)25(23)31/h15-16,19-20,22,34,38H,3-14,17-18H2,1-2H3,(H,35,37)
• InChIKey: QPJOUKZASXCZBA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide?

The IUPAC name of N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide (CID 67191681) is N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide?

The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide is CNCC(CC1CCC(F)(F)CC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cc(F)cc(F)c2F)C1.

What is the InChIKey of N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide?

The InChIKey is QPJOUKZASXCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F5N3O3/c1-34-17-22(14-19-7-10-27(32,33)11-8-19)35-26(37)36-12-5-6-20(18-36)28(38,9-3-4-13-39-2)23-15-21(29)16-24(30)25(23)31/h15-16,19-20,22,34,38H,3-14,17-18H2,1-2H3,(H,35,37).

What are the key properties of N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide?

N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-(2,3,5-trifluorophenyl)pentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67191681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).