(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

About (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 67190461) has the molecular formula C27H43ClFN3O3 and a molecular weight of 512.11 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name	(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
PubChem CID	67190461
Molecular Formula	C27H43ClFN3O3
Molecular Weight	512.11 g/mol
Exact Mass	511.30
IUPAC Name	(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILES	COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@H](N)CC2CCCCC2)C1
InChI	InChI=1S/C27H43ClFN3O3/c1-35-16-6-5-14-27(34,23-12-7-13-24(28)25(23)29)21-11-8-15-32(19-21)26(33)31-18-22(30)17-20-9-3-2-4-10-20/h7,12-13,20-22,34H,2-6,8-11,14-19,30H2,1H3,(H,31,33)/t21-,22-,27+/m1/s1
InChIKey	LGZMQYLGIALXSF-LOYIFYEOSA-N
XLogP	5.20
TPSA	87.82 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.11
LogP ≤ 5	5.20
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)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 67190461) is (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@H](N)CC2CCCCC2)C1.

What is the InChIKey of (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The InChIKey is LGZMQYLGIALXSF-LOYIFYEOSA-N. The full InChI is InChI=1S/C27H43ClFN3O3/c1-35-16-6-5-14-27(34,23-12-7-13-24(28)25(23)29)21-11-8-15-32(19-21)26(33)31-18-22(30)17-20-9-3-2-4-10-20/h7,12-13,20-22,34H,2-6,8-11,14-19,30H2,1H3,(H,31,33)/t21-,22-,27+/m1/s1.

What are the key properties of (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 512.11 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67190461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).