1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

C27H34ClN5O3 — CID 58129676

About 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine (PubChem CID 58129676) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
• PubChem CID: 58129676
• Molecular Formula: C27H34ClN5O3
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.24
• IUPAC Name: 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
• SMILES: Cc1ccc(C2(Cn3nccn3)OC[C@H](COc3ccc(N4CCN(C(C)C)CC4)cc3)O2)c(Cl)c1
• InChI: InChI=1S/C27H34ClN5O3/c1-20(2)31-12-14-32(15-13-31)22-5-7-23(8-6-22)34-17-24-18-35-27(36-24,19-33-29-10-11-30-33)25-9-4-21(3)16-26(25)28/h4-11,16,20,24H,12-15,17-19H2,1-3H3/t24-,27?/m0/s1
• InChIKey: ALAOAQRJDBETGG-BXXZMZEQSA-N
• XLogP: 4.12
• TPSA: 64.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

The IUPAC name of 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine (CID 58129676) is 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.

What is the SMILES notation for 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

The canonical SMILES for 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine is Cc1ccc(C2(Cn3nccn3)OC[C@H](COc3ccc(N4CCN(C(C)C)CC4)cc3)O2)c(Cl)c1.

What is the InChIKey of 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

The InChIKey is ALAOAQRJDBETGG-BXXZMZEQSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-20(2)31-12-14-32(15-13-31)22-5-7-23(8-6-22)34-17-24-18-35-27(36-24,19-33-29-10-11-30-33)25-9-4-21(3)16-26(25)28/h4-11,16,20,24H,12-15,17-19H2,1-3H3/t24-,27?/m0/s1.

What are the key properties of 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine has a molecular weight of 512.05 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(4S)-2-(2-chloro-4-methylphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 58129676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).