2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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

C35H39F2N9O4 — CID 10996049

About 2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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 10996049) has the molecular formula C35H39F2N9O4 and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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: 10996049
• Molecular Formula: C35H39F2N9O4
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.31
• IUPAC Name: 2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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: C[C@@H](N)[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/C35H39F2N9O4/c1-24(38)25(2)46-34(47)45(23-41-46)29-6-4-27(5-7-29)42-13-15-43(16-14-42)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-44-22-39-21-40-44)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31H,13-16,18-20,38H2,1-2H3/t24-,25+,31-,35-/m1/s1
• InChIKey: PGSLQEUBKRQJFQ-IBALUREDSA-N
• XLogP: 3.49
• TPSA: 130.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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 10996049) is 2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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 C[C@@H](N)[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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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 PGSLQEUBKRQJFQ-IBALUREDSA-N. The full InChI is InChI=1S/C35H39F2N9O4/c1-24(38)25(2)46-34(47)45(23-41-46)29-6-4-27(5-7-29)42-13-15-43(16-14-42)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-44-22-39-21-40-44)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31H,13-16,18-20,38H2,1-2H3/t24-,25+,31-,35-/m1/s1.

What are the key properties of 2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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 687.75 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,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 10996049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).