(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine

C26H27BrF6N4O — CID 89180504

About (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine

(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine (PubChem CID 89180504) has the molecular formula C26H27BrF6N4O and a molecular weight of 605.42 g/mol. Its IUPAC name is (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine.

Molecular Properties

• Compound Name: (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine
• PubChem CID: 89180504
• Molecular Formula: C26H27BrF6N4O
• Molecular Weight: 605.42 g/mol
• Exact Mass: 604.13
• IUPAC Name: (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C)(n2cnnc2)CN1CBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H27BrF6N4O/c1-18(19-10-21(25(28,29)30)12-22(11-19)26(31,32)33)38-14-24(20-6-4-3-5-7-20)9-8-23(2,13-36(24)15-27)37-16-34-35-17-37/h3-7,10-12,16-18H,8-9,13-15H2,1-2H3/t18-,23-,24-/m1/s1
• InChIKey: PDWLVUVAVJTKCC-DQMJNTIXSA-N
• XLogP: 7.15
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.42
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine?

The IUPAC name of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine (CID 89180504) is (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine.

What is the SMILES notation for (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine?

The canonical SMILES for (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C)(n2cnnc2)CN1CBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine?

The InChIKey is PDWLVUVAVJTKCC-DQMJNTIXSA-N. The full InChI is InChI=1S/C26H27BrF6N4O/c1-18(19-10-21(25(28,29)30)12-22(11-19)26(31,32)33)38-14-24(20-6-4-3-5-7-20)9-8-23(2,13-36(24)15-27)37-16-34-35-17-37/h3-7,10-12,16-18H,8-9,13-15H2,1-2H3/t18-,23-,24-/m1/s1.

What are the key properties of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine?

(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine has a molecular weight of 605.42 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 89180504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).