1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine

C32H35Cl2N5O4 — CID 54163876

About 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine

1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine (PubChem CID 54163876) has the molecular formula C32H35Cl2N5O4 and a molecular weight of 624.57 g/mol. Its IUPAC name is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine.

Molecular Properties

• Compound Name: 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine
• PubChem CID: 54163876
• Molecular Formula: C32H35Cl2N5O4
• Molecular Weight: 624.57 g/mol
• Exact Mass: 623.21
• IUPAC Name: 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine
• SMILES: COc1ccc(CCN2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C32H35Cl2N5O4/c1-40-27-7-2-24(3-8-27)12-13-37-14-16-38(17-15-37)26-5-9-28(10-6-26)41-19-29-20-42-32(43-29,21-39-23-35-22-36-39)30-11-4-25(33)18-31(30)34/h2-11,18,22-23,29H,12-17,19-21H2,1H3/t29-,32-/m1/s1
• InChIKey: OQHOSJXDLBCBMT-QLWXXVCSSA-N
• XLogP: 5.31
• TPSA: 74.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine?

The IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine (CID 54163876) is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine.

What is the SMILES notation for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine?

The canonical SMILES for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine is COc1ccc(CCN2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine?

The InChIKey is OQHOSJXDLBCBMT-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H35Cl2N5O4/c1-40-27-7-2-24(3-8-27)12-13-37-14-16-38(17-15-37)26-5-9-28(10-6-26)41-19-29-20-42-32(43-29,21-39-23-35-22-36-39)30-11-4-25(33)18-31(30)34/h2-11,18,22-23,29H,12-17,19-21H2,1H3/t29-,32-/m1/s1.

What are the key properties of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine?

1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine has a molecular weight of 624.57 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 54163876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).