N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide

C26H31F4N5O3 — CID 123564115

About N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide

N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide (PubChem CID 123564115) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide
• PubChem CID: 123564115
• Molecular Formula: C26H31F4N5O3
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide
• SMILES: CC(O)C(=O)N(CCC(N)CF)C(c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)O
• InChI: InChI=1S/C26H31F4N5O3/c1-15(36)25(37)34(10-9-19(31)13-27)22(26(2,3)38)24-32-23(20-12-18(29)7-8-21(20)30)33-35(24)14-16-5-4-6-17(28)11-16/h4-8,11-12,15,19,22,36,38H,9-10,13-14,31H2,1-3H3
• InChIKey: QFJMLKFNQAHZPR-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide?

The IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide (CID 123564115) is N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide.

What is the SMILES notation for N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide?

The canonical SMILES for N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide is CC(O)C(=O)N(CCC(N)CF)C(c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)O.

What is the InChIKey of N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide?

The InChIKey is QFJMLKFNQAHZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O3/c1-15(36)25(37)34(10-9-19(31)13-27)22(26(2,3)38)24-32-23(20-12-18(29)7-8-21(20)30)33-35(24)14-16-5-4-6-17(28)11-16/h4-8,11-12,15,19,22,36,38H,9-10,13-14,31H2,1-3H3.

What are the key properties of N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide?

N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide has a molecular weight of 537.56 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide is sourced from PubChem (CID 123564115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).