N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide

C31H34ClF2N5O — CID 74372309

About N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide

N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide (PubChem CID 74372309) has the molecular formula C31H34ClF2N5O and a molecular weight of 566.10 g/mol. Its IUPAC name is N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
• PubChem CID: 74372309
• Molecular Formula: C31H34ClF2N5O
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.24
• IUPAC Name: N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
• SMILES: CC(C)(C)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)N(CCC(N)CF)C(=O)c1ccccc1
• InChI: InChI=1S/C31H34ClF2N5O/c1-31(2,3)27(38(17-16-24(35)19-33)30(40)22-12-8-5-9-13-22)29-36-28(25-18-23(32)14-15-26(25)34)37-39(29)20-21-10-6-4-7-11-21/h4-15,18,24,27H,16-17,19-20,35H2,1-3H3
• InChIKey: XYVBAKNQJNCJDF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

The IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide (CID 74372309) is N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide.

What is the SMILES notation for N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

The canonical SMILES for N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide is CC(C)(C)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)N(CCC(N)CF)C(=O)c1ccccc1.

What is the InChIKey of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

The InChIKey is XYVBAKNQJNCJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N5O/c1-31(2,3)27(38(17-16-24(35)19-33)30(40)22-12-8-5-9-13-22)29-36-28(25-18-23(32)14-15-26(25)34)37-39(29)20-21-10-6-4-7-11-21/h4-15,18,24,27H,16-17,19-20,35H2,1-3H3.

What are the key properties of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide has a molecular weight of 566.10 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 74372309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).