(3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C31H45ClFN3O4 — CID 143215215

IUPAC(3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)[C@@H](O)CC23C4CC5CC2C3(C5)C4)C1
InChIInChI=1S/C31H45ClFN3O4/c1-40-11-3-2-9-31(39,22-7-4-8-23(32)27(22)33)20-6-5-10-36(18-20)28(38)35-17-24(34)25(37)16-30-21-12-19-13-26(30)29(30,14-19)15-21/h4,7-8,19-21,24-26,37,39H,2-3,5-6,9-18,34H2,1H3,(H,35,38)/t19?,20-,21?,24-,25+,26?,29?,30?,31+/m1/s1
InChIKeyAVWWBEYRXLXPNA-JCNCKNPNSA-N
MW578.17 g/mol
LogP4.42
Rot. Bonds12

About (3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

(3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 143215215) has the molecular formula C31H45ClFN3O4 and a molecular weight of 578.17 g/mol. Its IUPAC name is (3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-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-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
PubChem CID143215215
Molecular FormulaC31H45ClFN3O4
Molecular Weight578.17 g/mol
Exact Mass577.31
IUPAC Name(3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)[C@@H](O)CC23C4CC5CC2C3(C5)C4)C1
InChIInChI=1S/C31H45ClFN3O4/c1-40-11-3-2-9-31(39,22-7-4-8-23(32)27(22)33)20-6-5-10-36(18-20)28(38)35-17-24(34)25(37)16-30-21-12-19-13-26(30)29(30,14-19)15-21/h4,7-8,19-21,24-26,37,39H,2-3,5-6,9-18,34H2,1H3,(H,35,38)/t19?,20-,21?,24-,25+,26?,29?,30?,31+/m1/s1
InChIKeyAVWWBEYRXLXPNA-JCNCKNPNSA-N
XLogP4.42
TPSA108.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.17
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide with MolForge

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Related Compounds

(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
(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67190461
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037
3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191182
3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192145
(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
[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 25110638
3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192917
(3R)-1-[(3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(4,4-difluorocyclohexyl)methyl]-4-(methylamino)butan-1-one
CID 58246878
3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide
CID 67192191
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 24804835
N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67192845

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-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-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 143215215) is (3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-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-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-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-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-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)CC23C4CC5CC2C3(C5)C4)C1.
What is the InChIKey of (3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
The InChIKey is AVWWBEYRXLXPNA-JCNCKNPNSA-N. The full InChI is InChI=1S/C31H45ClFN3O4/c1-40-11-3-2-9-31(39,22-7-4-8-23(32)27(22)33)20-6-5-10-36(18-20)28(38)35-17-24(34)25(37)16-30-21-12-19-13-26(30)29(30,14-19)15-21/h4,7-8,19-21,24-26,37,39H,2-3,5-6,9-18,34H2,1H3,(H,35,38)/t19?,20-,21?,24-,25+,26?,29?,30?,31+/m1/s1.
What are the key properties of (3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
(3R)-N-[(2R,3S)-2-amino-3-hydroxy-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 578.17 g/mol, XLogP of 4.42, 12 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-4-(2-tetracyclo[3.3.1.01,3.02,7]nonanyl)butyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 143215215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).