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

C29H34F6N4O3 — CID 88901354

About 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-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-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 88901354) has the molecular formula C29H34F6N4O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-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-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
• PubChem CID: 88901354
• Molecular Formula: C29H34F6N4O3
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.25
• IUPAC Name: 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
• SMILES: CCCCOC[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/C29H34F6N4O3/c1-3-4-12-41-17-26(39-19-37-38-25(39)40)10-11-27(36-16-26,22-8-6-5-7-9-22)18-42-20(2)21-13-23(28(30,31)32)15-24(14-21)29(33,34)35/h5-9,13-15,19-20,36H,3-4,10-12,16-18H2,1-2H3,(H,38,40)/t20-,26+,27-/m1/s1
• InChIKey: DPMFLEDSSQBYLG-JAMKYWPSSA-N
• XLogP: 6.18
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-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-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 88901354) is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-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-(butoxymethyl)-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-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is CCCCOC[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-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

The InChIKey is DPMFLEDSSQBYLG-JAMKYWPSSA-N. The full InChI is InChI=1S/C29H34F6N4O3/c1-3-4-12-41-17-26(39-19-37-38-25(39)40)10-11-27(36-16-26,22-8-6-5-7-9-22)18-42-20(2)21-13-23(28(30,31)32)15-24(14-21)29(33,34)35/h5-9,13-15,19-20,36H,3-4,10-12,16-18H2,1-2H3,(H,38,40)/t20-,26+,27-/m1/s1.

What are the key properties of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-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-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 600.60 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 88901354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).