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

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

N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 67192199) has the molecular formula C28H44F3N3O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name	N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
PubChem CID	67192199
Molecular Formula	C28H44F3N3O3
Molecular Weight	527.67 g/mol
Exact Mass	527.33
IUPAC Name	N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILES	CNCC(CC1CCC(F)(F)CC1)NC(=O)N1CCCC([C@@](O)(CCCCOC)c2ccccc2F)C1
InChI	InChI=1S/C28H44F3N3O3/c1-32-19-23(18-21-11-14-27(30,31)15-12-21)33-26(35)34-16-7-8-22(20-34)28(36,13-5-6-17-37-2)24-9-3-4-10-25(24)29/h3-4,9-10,21-23,32,36H,5-8,11-20H2,1-2H3,(H,33,35)/t22?,23?,28-/m0/s1
InChIKey	XZDJCKJRDRQICG-BSYJTBJZSA-N
XLogP	5.06
TPSA	73.83 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 67192199) is N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

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

The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is CNCC(CC1CCC(F)(F)CC1)NC(=O)N1CCCC([C@@](O)(CCCCOC)c2ccccc2F)C1.

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

The InChIKey is XZDJCKJRDRQICG-BSYJTBJZSA-N. The full InChI is InChI=1S/C28H44F3N3O3/c1-32-19-23(18-21-11-14-27(30,31)15-12-21)33-26(35)34-16-7-8-22(20-34)28(36,13-5-6-17-37-2)24-9-3-4-10-25(24)29/h3-4,9-10,21-23,32,36H,5-8,11-20H2,1-2H3,(H,33,35)/t22?,23?,28-/m0/s1.

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

N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 5.06, 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-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67192199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).