(3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C30H45ClFN3O4 — CID 59382978

About (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

(3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 59382978) has the molecular formula C30H45ClFN3O4 and a molecular weight of 566.16 g/mol. Its IUPAC name is (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• PubChem CID: 59382978
• Molecular Formula: C30H45ClFN3O4
• Molecular Weight: 566.16 g/mol
• Exact Mass: 565.31
• IUPAC Name: (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-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)[C@@H](O)C23CC4CC(CC2C4)C3)C1
• InChI: InChI=1S/C30H45ClFN3O4/c1-39-11-3-2-9-30(38,23-7-4-8-24(31)26(23)32)21-6-5-10-35(18-21)28(37)34-17-25(33)27(36)29-15-19-12-20(16-29)14-22(29)13-19/h4,7-8,19-22,25,27,36,38H,2-3,5-6,9-18,33H2,1H3,(H,34,37)/t19?,20?,21-,22?,25-,27-,29?,30+/m1/s1
• InChIKey: GCGFDHFRLPFARP-NCGNYWPJSA-N
• XLogP: 4.42
• TPSA: 108.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.16
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 59382978) is (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-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)[C@@H](O)C23CC4CC(CC2C4)C3)C1.

What is the InChIKey of (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The InChIKey is GCGFDHFRLPFARP-NCGNYWPJSA-N. The full InChI is InChI=1S/C30H45ClFN3O4/c1-39-11-3-2-9-30(38,23-7-4-8-24(31)26(23)32)21-6-5-10-35(18-21)28(37)34-17-25(33)27(36)29-15-19-12-20(16-29)14-22(29)13-19/h4,7-8,19-22,25,27,36,38H,2-3,5-6,9-18,33H2,1H3,(H,34,37)/t19?,20?,21-,22?,25-,27-,29?,30+/m1/s1.

What are the key properties of (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

(3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 566.16 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R,3S)-2-amino-3-hydroxy-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 59382978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).