N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide

C30H39F3N6O — CID 24956075

About N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide

N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide (PubChem CID 24956075) has the molecular formula C30H39F3N6O and a molecular weight of 556.68 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide
• PubChem CID: 24956075
• Molecular Formula: C30H39F3N6O
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.31
• IUPAC Name: N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide
• SMILES: CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](N)CF)C(=O)N1CCCCC1
• InChI: InChI=1S/C30H39F3N6O/c1-30(2,3)26(38(17-14-23(34)19-31)29(40)37-15-8-5-9-16-37)28-35-27(24-18-22(32)12-13-25(24)33)36-39(28)20-21-10-6-4-7-11-21/h4,6-7,10-13,18,23,26H,5,8-9,14-17,19-20,34H2,1-3H3/t23-,26?/m1/s1
• InChIKey: ZHBQIDBEBWXBCT-GEPVFLLWSA-N
• XLogP: 5.95
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide?

The IUPAC name of N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide (CID 24956075) is N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide?

The canonical SMILES for N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](N)CF)C(=O)N1CCCCC1.

What is the InChIKey of N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide?

The InChIKey is ZHBQIDBEBWXBCT-GEPVFLLWSA-N. The full InChI is InChI=1S/C30H39F3N6O/c1-30(2,3)26(38(17-14-23(34)19-31)29(40)37-15-8-5-9-16-37)28-35-27(24-18-22(32)12-13-25(24)33)36-39(28)20-21-10-6-4-7-11-21/h4,6-7,10-13,18,23,26H,5,8-9,14-17,19-20,34H2,1-3H3/t23-,26?/m1/s1.

What are the key properties of N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide?

N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide is sourced from PubChem (CID 24956075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).