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

C30H30F2N6O4 — CID 134990256

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

1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine (PubChem CID 134990256) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is 1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

• Compound Name: 1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine
• PubChem CID: 134990256
• Molecular Formula: C30H30F2N6O4
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.23
• IUPAC Name: 1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine
• SMILES: O=[N+]([O-])c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)C4)cc3)CC2)cc1
• InChI: InChI=1S/C30H30F2N6O4/c31-23-1-10-28(29(32)15-23)30(19-37-21-33-20-34-37)16-22(18-42-30)17-41-27-8-6-25(7-9-27)36-13-11-35(12-14-36)24-2-4-26(5-3-24)38(39)40/h1-10,15,20-22H,11-14,16-19H2/t22-,30+/m1/s1
• InChIKey: MSKDCNFPYVYHAW-RCRUUEGKSA-N
• XLogP: 4.80
• TPSA: 98.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine (CID 134990256) is 1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine.

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

The canonical SMILES for 1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)C4)cc3)CC2)cc1.

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

The InChIKey is MSKDCNFPYVYHAW-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c31-23-1-10-28(29(32)15-23)30(19-37-21-33-20-34-37)16-22(18-42-30)17-41-27-8-6-25(7-9-27)36-13-11-35(12-14-36)24-2-4-26(5-3-24)38(39)40/h1-10,15,20-22H,11-14,16-19H2/t22-,30+/m1/s1.

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

1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 576.60 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 134990256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).