(3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

About (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (PubChem CID 67192398) has the molecular formula C26H43ClFN3O3 and a molecular weight of 500.10 g/mol. Its IUPAC name is (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name	(3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
PubChem CID	67192398
Molecular Formula	C26H43ClFN3O3
Molecular Weight	500.10 g/mol
Exact Mass	499.30
IUPAC Name	(3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
SMILES	CNCC(CC(C)(C)C)NC(=O)N1CCC[C@@H]([C@](O)(CCCCOC)c2cccc(Cl)c2F)C1
InChI	InChI=1S/C26H43ClFN3O3/c1-25(2,3)16-20(17-29-4)30-24(32)31-14-9-10-19(18-31)26(33,13-6-7-15-34-5)21-11-8-12-22(27)23(21)28/h8,11-12,19-20,29,33H,6-7,9-10,13-18H2,1-5H3,(H,30,32)/t19-,20?,26-/m1/s1
InChIKey	MBVRMCAGBIMDKX-SSGWIMPMSA-N
XLogP	4.93
TPSA	73.83 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.10
LogP ≤ 5	4.93
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 (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (CID 67192398) is (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is CNCC(CC(C)(C)C)NC(=O)N1CCC[C@@H]([C@](O)(CCCCOC)c2cccc(Cl)c2F)C1.

What is the InChIKey of (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The InChIKey is MBVRMCAGBIMDKX-SSGWIMPMSA-N. The full InChI is InChI=1S/C26H43ClFN3O3/c1-25(2,3)16-20(17-29-4)30-24(32)31-14-9-10-19(18-31)26(33,13-6-7-15-34-5)21-11-8-12-22(27)23(21)28/h8,11-12,19-20,29,33H,6-7,9-10,13-18H2,1-5H3,(H,30,32)/t19-,20?,26-/m1/s1.

What are the key properties of (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

(3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide has a molecular weight of 500.10 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).