benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate

C32H36F3NO4 — CID 58238953

About benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate

benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate (PubChem CID 58238953) has the molecular formula C32H36F3NO4 and a molecular weight of 555.64 g/mol. Its IUPAC name is benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
• PubChem CID: 58238953
• Molecular Formula: C32H36F3NO4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
• SMILES: Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CCC(C(C)O)CN2C(=O)OCc2ccccc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H36F3NO4/c1-22-16-27(18-29(17-22)32(33,34)35)24(3)40-21-31(28-12-8-5-9-13-28)15-14-26(23(2)37)19-36(31)30(38)39-20-25-10-6-4-7-11-25/h4-13,16-18,23-24,26,37H,14-15,19-21H2,1-3H3/t23?,24-,26?,31-/m1/s1
• InChIKey: CERWBXYRQBWYMB-BQEGXFFHSA-N
• XLogP: 7.42
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate (CID 58238953) is benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CCC(C(C)O)CN2C(=O)OCc2ccccc2)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate?

The InChIKey is CERWBXYRQBWYMB-BQEGXFFHSA-N. The full InChI is InChI=1S/C32H36F3NO4/c1-22-16-27(18-29(17-22)32(33,34)35)24(3)40-21-31(28-12-8-5-9-13-28)15-14-26(23(2)37)19-36(31)30(38)39-20-25-10-6-4-7-11-25/h4-13,16-18,23-24,26,37H,14-15,19-21H2,1-3H3/t23?,24-,26?,31-/m1/s1.

What are the key properties of benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate?

benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 58238953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).