4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

C26H28F6N4O2 — CID 88901353

About 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 88901353) has the molecular formula C26H28F6N4O2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
• PubChem CID: 88901353
• Molecular Formula: C26H28F6N4O2
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
• SMILES: CC[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
• InChI: InChI=1S/C26H28F6N4O2/c1-3-23(36-16-34-35-22(36)37)9-10-24(33-14-23,19-7-5-4-6-8-19)15-38-17(2)18-11-20(25(27,28)29)13-21(12-18)26(30,31)32/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,35,37)/t17-,23+,24-/m1/s1
• InChIKey: SNOOFHRZROQJPY-GAZXMLTASA-N
• XLogP: 5.77
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 88901353) is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is CC[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.

What is the InChIKey of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

The InChIKey is SNOOFHRZROQJPY-GAZXMLTASA-N. The full InChI is InChI=1S/C26H28F6N4O2/c1-3-23(36-16-34-35-22(36)37)9-10-24(33-14-23,19-7-5-4-6-8-19)15-38-17(2)18-11-20(25(27,28)29)13-21(12-18)26(30,31)32/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,35,37)/t17-,23+,24-/m1/s1.

What are the key properties of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 542.52 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 88901353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).