N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide

C29H38F3N5O3 — CID 123389119

About N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide

N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide (PubChem CID 123389119) has the molecular formula C29H38F3N5O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide
• PubChem CID: 123389119
• Molecular Formula: C29H38F3N5O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.29
• IUPAC Name: N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide
• SMILES: CCNC(CF)CCN(C(=O)C(C)O)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)OC
• InChI: InChI=1S/C29H38F3N5O3/c1-6-33-22(17-30)14-15-36(28(39)19(2)38)25(29(3,4)40-5)27-34-26(23-16-21(31)12-13-24(23)32)35-37(27)18-20-10-8-7-9-11-20/h7-13,16,19,22,25,33,38H,6,14-15,17-18H2,1-5H3
• InChIKey: JEYVKWJVKGVORX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide?

The IUPAC name of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide (CID 123389119) is N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide.

What is the SMILES notation for N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide?

The canonical SMILES for N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide is CCNC(CF)CCN(C(=O)C(C)O)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)OC.

What is the InChIKey of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide?

The InChIKey is JEYVKWJVKGVORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O3/c1-6-33-22(17-30)14-15-36(28(39)19(2)38)25(29(3,4)40-5)27-34-26(23-16-21(31)12-13-24(23)32)35-37(27)18-20-10-8-7-9-11-20/h7-13,16,19,22,25,33,38H,6,14-15,17-18H2,1-5H3.

What are the key properties of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide?

N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide has a molecular weight of 561.65 g/mol, XLogP of 4.28, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide is sourced from PubChem (CID 123389119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).