3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid

C27H40FN5O5 — CID 118870577

About 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid

3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid (PubChem CID 118870577) has the molecular formula C27H40FN5O5 and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid
• PubChem CID: 118870577
• Molecular Formula: C27H40FN5O5
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.30
• IUPAC Name: 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid
• SMILES: COCCCCc1c(C(=O)N(CC[C@@H](O)C2CCCN(C(=O)O)C2)CC(C)C)nnn1-c1ccccc1F
• InChI: InChI=1S/C27H40FN5O5/c1-19(2)17-31(15-13-24(34)20-9-8-14-32(18-20)27(36)37)26(35)25-23(12-6-7-16-38-3)33(30-29-25)22-11-5-4-10-21(22)28/h4-5,10-11,19-20,24,34H,6-9,12-18H2,1-3H3,(H,36,37)/t20?,24-/m1/s1
• InChIKey: MQYAAWOJYMTQKB-PIFIWZBESA-N
• XLogP: 3.61
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid (CID 118870577) is 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid is COCCCCc1c(C(=O)N(CC[C@@H](O)C2CCCN(C(=O)O)C2)CC(C)C)nnn1-c1ccccc1F.

What is the InChIKey of 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid?

The InChIKey is MQYAAWOJYMTQKB-PIFIWZBESA-N. The full InChI is InChI=1S/C27H40FN5O5/c1-19(2)17-31(15-13-24(34)20-9-8-14-32(18-20)27(36)37)26(35)25-23(12-6-7-16-38-3)33(30-29-25)22-11-5-4-10-21(22)28/h4-5,10-11,19-20,24,34H,6-9,12-18H2,1-3H3,(H,36,37)/t20?,24-/m1/s1.

What are the key properties of 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid?

3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid has a molecular weight of 533.65 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118870577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).