4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one

C32H32F2N8O3 — CID 10675307

About 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one

4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one (PubChem CID 10675307) has the molecular formula C32H32F2N8O3 and a molecular weight of 616.65 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one
• PubChem CID: 10675307
• Molecular Formula: C32H32F2N8O3
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.26
• IUPAC Name: 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one
• SMILES: O=c1[nH]n[14cH]n1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)C4)cc3)CC2)cc1
• InChI: InChI=1S/C32H32F2N8O3/c33-24-1-10-29(30(34)15-24)32(19-41-21-35-20-37-41)16-23(18-45-32)17-44-28-8-6-26(7-9-28)40-13-11-39(12-14-40)25-2-4-27(5-3-25)42-22-36-38-31(42)43/h1-10,15,20-23H,11-14,16-19H2,(H,38,43)/t23-,32+/m1/s1/i22+2
• InChIKey: BODQCIJGJACIKO-ZWYOESEZSA-N
• XLogP: 3.77
• TPSA: 106.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one (CID 10675307) is 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one is O=c1[nH]n[14cH]n1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)C4)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one?

The InChIKey is BODQCIJGJACIKO-ZWYOESEZSA-N. The full InChI is InChI=1S/C32H32F2N8O3/c33-24-1-10-29(30(34)15-24)32(19-41-21-35-20-37-41)16-23(18-45-32)17-44-28-8-6-26(7-9-28)40-13-11-39(12-14-40)25-2-4-27(5-3-25)42-22-36-38-31(42)43/h1-10,15,20-23H,11-14,16-19H2,(H,38,43)/t23-,32+/m1/s1/i22+2.

What are the key properties of 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one?

4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one has a molecular weight of 616.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10675307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).