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

C27H34ClF2N5O2 — CID 74372306

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

N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 74372306) has the molecular formula C27H34ClF2N5O2 and a molecular weight of 534.05 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]-2-methoxyacetamide.

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]-2-methoxyacetamide
• PubChem CID: 74372306
• Molecular Formula: C27H34ClF2N5O2
• Molecular Weight: 534.05 g/mol
• Exact Mass: 533.24
• 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]-2-methoxyacetamide
• SMILES: COCC(=O)N(CCC(N)CF)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H34ClF2N5O2/c1-27(2,3)24(34(23(36)17-37-4)13-12-20(31)15-29)26-32-25(21-14-19(28)10-11-22(21)30)33-35(26)16-18-8-6-5-7-9-18/h5-11,14,20,24H,12-13,15-17,31H2,1-4H3
• InChIKey: ZOZXYAFFEADGRN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.05
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-2-methoxyacetamide?

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]-2-methoxyacetamide (CID 74372306) is N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

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]-2-methoxyacetamide?

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]-2-methoxyacetamide is COCC(=O)N(CCC(N)CF)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)C(C)(C)C.

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]-2-methoxyacetamide?

The InChIKey is ZOZXYAFFEADGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF2N5O2/c1-27(2,3)24(34(23(36)17-37-4)13-12-20(31)15-29)26-32-25(21-14-19(28)10-11-22(21)30)33-35(26)16-18-8-6-5-7-9-18/h5-11,14,20,24H,12-13,15-17,31H2,1-4H3.

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]-2-methoxyacetamide?

N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 534.05 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methoxyacetamide is sourced from PubChem (CID 74372306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).