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

C35H38F2N8O4 — CID 99717294

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

2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 99717294) has the molecular formula C35H38F2N8O4 and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 99717294
• Molecular Formula: C35H38F2N8O4
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.30
• IUPAC Name: 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35-/m0/s1
• InChIKey: HUADITLKOCMHSB-MZPAXQNMSA-N
• XLogP: 4.55
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 99717294) is 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is HUADITLKOCMHSB-MZPAXQNMSA-N. The full InChI is InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35-/m0/s1.

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

2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 672.74 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 99717294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).