(3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide

C29H47F2N3O3 — CID 67191571

About (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide

(3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide (PubChem CID 67191571) has the molecular formula C29H47F2N3O3 and a molecular weight of 523.71 g/mol. Its IUPAC name is (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide
• PubChem CID: 67191571
• Molecular Formula: C29H47F2N3O3
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.36
• IUPAC Name: (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide
• SMILES: CCOCCCO[C@@H](c1cccc(C)c1)[C@@H]1CCCN(C(=O)NC(CNC)CC2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C29H47F2N3O3/c1-4-36-16-7-17-37-27(24-9-5-8-22(2)18-24)25-10-6-15-34(21-25)28(35)33-26(20-32-3)19-23-11-13-29(30,31)14-12-23/h5,8-9,18,23,25-27,32H,4,6-7,10-17,19-21H2,1-3H3,(H,33,35)/t25-,26?,27+/m1/s1
• InChIKey: ONSLHWOHTVPXGS-HXMJJLHYSA-N
• XLogP: 5.70
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	5.70
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)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide (CID 67191571) is (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide is CCOCCCO[C@@H](c1cccc(C)c1)[C@@H]1CCCN(C(=O)NC(CNC)CC2CCC(F)(F)CC2)C1.

What is the InChIKey of (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide?

The InChIKey is ONSLHWOHTVPXGS-HXMJJLHYSA-N. The full InChI is InChI=1S/C29H47F2N3O3/c1-4-36-16-7-17-37-27(24-9-5-8-22(2)18-24)25-10-6-15-34(21-25)28(35)33-26(20-32-3)19-23-11-13-29(30,31)14-12-23/h5,8-9,18,23,25-27,32H,4,6-7,10-17,19-21H2,1-3H3,(H,33,35)/t25-,26?,27+/m1/s1.

What are the key properties of (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide?

(3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide has a molecular weight of 523.71 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 67191571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).