4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

C35H37F2N7O4 — CID 54323619

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

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 54323619) has the molecular formula C35H37F2N7O4 and a molecular weight of 657.72 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
• PubChem CID: 54323619
• Molecular Formula: C35H37F2N7O4
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.29
• IUPAC Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
• SMILES: CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H37F2N7O4/c1-25(2)44-34(45)43(24-39-44)29-6-4-27(5-7-29)41-15-17-42(18-16-41)28-8-10-30(11-9-28)46-20-31-21-47-35(48-31,22-40-14-13-38-23-40)32-12-3-26(36)19-33(32)37/h3-14,19,23-25,31H,15-18,20-22H2,1-2H3/t31-,35-/m1/s1
• InChIKey: STJJLWDXJRTMJX-CYEXUTLASA-N
• XLogP: 4.76
• TPSA: 91.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (CID 54323619) is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is STJJLWDXJRTMJX-CYEXUTLASA-N. The full InChI is InChI=1S/C35H37F2N7O4/c1-25(2)44-34(45)43(24-39-44)29-6-4-27(5-7-29)41-15-17-42(18-16-41)28-8-10-30(11-9-28)46-20-31-21-47-35(48-31,22-40-14-13-38-23-40)32-12-3-26(36)19-33(32)37/h3-14,19,23-25,31H,15-18,20-22H2,1-2H3/t31-,35-/m1/s1.

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

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 657.72 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 54323619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).