4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C32H35F2N5O4 — CID 129168179

About 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 129168179) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 129168179
• Molecular Formula: C32H35F2N5O4
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.27
• IUPAC Name: 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C32H35F2N5O4/c1-3-22(2)38-21-35-39(32(38)40)26-7-5-24(6-8-26)36-14-16-37(17-15-36)25-9-11-27(12-10-25)41-19-28-20-42-31(43-28)29-13-4-23(33)18-30(29)34/h4-13,18,21-22,28,31H,3,14-17,19-20H2,1-2H3/t22?,28-,31-/m1/s1
• InChIKey: UENPYZFMWAKCPT-HGKSRYNISA-N
• XLogP: 5.10
• TPSA: 73.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 129168179) is 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is UENPYZFMWAKCPT-HGKSRYNISA-N. The full InChI is InChI=1S/C32H35F2N5O4/c1-3-22(2)38-21-35-39(32(38)40)26-7-5-24(6-8-26)36-14-16-37(17-15-36)25-9-11-27(12-10-25)41-19-28-20-42-31(43-28)29-13-4-23(33)18-30(29)34/h4-13,18,21-22,28,31H,3,14-17,19-20H2,1-2H3/t22?,28-,31-/m1/s1.

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

4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 591.66 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129168179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).