1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine

C32H35F2N5O2 — CID 145189457

About 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine

1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine (PubChem CID 145189457) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

• Compound Name: 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine
• PubChem CID: 145189457
• Molecular Formula: C32H35F2N5O2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.28
• IUPAC Name: 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine
• SMILES: Cc1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(F)cc5F)C4)c(C)c3)CC2)cc1
• InChI: InChI=1S/C32H35F2N5O2/c1-23-3-6-27(7-4-23)37-11-13-38(14-12-37)28-8-10-31(24(2)15-28)40-18-25-17-32(41-19-25,20-39-22-35-21-36-39)29-9-5-26(33)16-30(29)34/h3-10,15-16,21-22,25H,11-14,17-20H2,1-2H3
• InChIKey: PLPHDFMYEWNUMY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 55.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine?

The IUPAC name of 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine (CID 145189457) is 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine.

What is the SMILES notation for 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine?

The canonical SMILES for 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(F)cc5F)C4)c(C)c3)CC2)cc1.

What is the InChIKey of 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine?

The InChIKey is PLPHDFMYEWNUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-23-3-6-27(7-4-23)37-11-13-38(14-12-37)28-8-10-31(24(2)15-28)40-18-25-17-32(41-19-25,20-39-22-35-21-36-39)29-9-5-26(33)16-30(29)34/h3-10,15-16,21-22,25H,11-14,17-20H2,1-2H3.

What are the key properties of 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine?

1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine has a molecular weight of 559.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 145189457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).