2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one

C44H48F2N8O4 — CID 175662984

About 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one

2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 175662984) has the molecular formula C44H48F2N8O4 and a molecular weight of 790.92 g/mol. Its IUPAC name is 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 175662984
• Molecular Formula: C44H48F2N8O4
• Molecular Weight: 790.92 g/mol
• Exact Mass: 790.38
• IUPAC Name: 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
• SMILES: CC[C@@H]([C@H](C)OCc1ccccc1)n1cnn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C44H48F2N8O4/c1-3-42(32(2)56-25-33-7-5-4-6-8-33)53-31-49-54(43(53)55)38-12-10-36(11-13-38)50-19-21-51(22-20-50)37-14-16-39(17-15-37)57-26-34-24-44(58-27-34,28-52-30-47-29-48-52)40-18-9-35(45)23-41(40)46/h4-18,23,29-32,34,42H,3,19-22,24-28H2,1-2H3/t32-,34+,42-,44-/m0/s1
• InChIKey: YZHMEOWHJGTRQK-QCKBNUSDSA-N
• XLogP: 6.80
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.92
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (CID 175662984) is 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)OCc1ccccc1)n1cnn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

The InChIKey is YZHMEOWHJGTRQK-QCKBNUSDSA-N. The full InChI is InChI=1S/C44H48F2N8O4/c1-3-42(32(2)56-25-33-7-5-4-6-8-33)53-31-49-54(43(53)55)38-12-10-36(11-13-38)50-19-21-51(22-20-50)37-14-16-39(17-15-37)57-26-34-24-44(58-27-34,28-52-30-47-29-48-52)40-18-9-35(45)23-41(40)46/h4-18,23,29-32,34,42H,3,19-22,24-28H2,1-2H3/t32-,34+,42-,44-/m0/s1.

What are the key properties of 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 790.92 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-4-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 175662984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).