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

C35H40Cl2N8O4 — CID 125154580

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

(2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol (PubChem CID 125154580) has the molecular formula C35H40Cl2N8O4 and a molecular weight of 707.66 g/mol. Its IUPAC name is (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol
• PubChem CID: 125154580
• Molecular Formula: C35H40Cl2N8O4
• Molecular Weight: 707.66 g/mol
• Exact Mass: 706.25
• IUPAC Name: (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol
• SMILES: C[C@H](O)[C@H](C)N1CN(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C=N1
• InChI: InChI=1S/C35H40Cl2N8O4/c1-25(26(2)46)45-24-43(23-40-45)30-6-4-28(5-7-30)41-13-15-42(16-14-41)29-8-10-31(11-9-29)47-18-32-19-48-35(49-32,20-44-22-38-21-39-44)33-12-3-27(36)17-34(33)37/h3-12,17,21-23,25-26,32,46H,13-16,18-20,24H2,1-2H3/t25-,26-,32+,35+/m0/s1
• InChIKey: ZJRSLIGFTARJPC-PSAZJTTOSA-N
• XLogP: 5.05
• TPSA: 103.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
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 (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol?

The IUPAC name of (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol (CID 125154580) is (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol.

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

The canonical SMILES for (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol is C[C@H](O)[C@H](C)N1CN(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C=N1.

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

The InChIKey is ZJRSLIGFTARJPC-PSAZJTTOSA-N. The full InChI is InChI=1S/C35H40Cl2N8O4/c1-25(26(2)46)45-24-43(23-40-45)30-6-4-28(5-7-30)41-13-15-42(16-14-41)29-8-10-31(11-9-29)47-18-32-19-48-35(49-32,20-44-22-38-21-39-44)33-12-3-27(36)17-34(33)37/h3-12,17,21-23,25-26,32,46H,13-16,18-20,24H2,1-2H3/t25-,26-,32+,35+/m0/s1.

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

(2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol has a molecular weight of 707.66 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]butan-2-ol is sourced from PubChem (CID 125154580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).