4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one

C32H34F2N8O3 — CID 20638419

About 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one

4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 20638419) has the molecular formula C32H34F2N8O3 and a molecular weight of 616.67 g/mol. Its IUPAC name is 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one
• PubChem CID: 20638419
• Molecular Formula: C32H34F2N8O3
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.27
• IUPAC Name: 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one
• SMILES: COc1ccc(Cn2ncn(-c3ccc(N4CCN([C@H](C)[C@](O)(Cn5cncn5)c5ccc(F)cc5F)CC4)cc3)c2=O)cc1
• InChI: InChI=1S/C32H34F2N8O3/c1-23(32(44,19-40-21-35-20-36-40)29-12-5-25(33)17-30(29)34)38-13-15-39(16-14-38)26-6-8-27(9-7-26)41-22-37-42(31(41)43)18-24-3-10-28(45-2)11-4-24/h3-12,17,20-23,44H,13-16,18-19H2,1-2H3/t23-,32-/m1/s1
• InChIKey: RPRRSVKSRLGERE-JIYROHSKSA-N
• XLogP: 3.06
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one (CID 20638419) is 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one is COc1ccc(Cn2ncn(-c3ccc(N4CCN([C@H](C)[C@](O)(Cn5cncn5)c5ccc(F)cc5F)CC4)cc3)c2=O)cc1.

What is the InChIKey of 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one?

The InChIKey is RPRRSVKSRLGERE-JIYROHSKSA-N. The full InChI is InChI=1S/C32H34F2N8O3/c1-23(32(44,19-40-21-35-20-36-40)29-12-5-25(33)17-30(29)34)38-13-15-39(16-14-38)26-6-8-27(9-7-26)41-22-37-42(31(41)43)18-24-3-10-28(45-2)11-4-24/h3-12,17,20-23,44H,13-16,18-19H2,1-2H3/t23-,32-/m1/s1.

What are the key properties of 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one?

4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 616.67 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 20638419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).