benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate

C31H32F3NO4 — CID 88916072

IUPACbenzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
SMILESCc1cc(C(C)OC[C@@]2(c3ccccc3)CCC(C=O)CN2C(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H32F3NO4/c1-22-15-26(17-28(16-22)31(32,33)34)23(2)39-21-30(27-11-7-4-8-12-27)14-13-25(19-36)18-35(30)29(37)38-20-24-9-5-3-6-10-24/h3-12,15-17,19,23,25H,13-14,18,20-21H2,1-2H3/t23?,25?,30-/m1/s1
InChIKeyUDIFTHFTPCTZJQ-XLERXIRNSA-N
MW539.59 g/mol
LogP7.23
Rot. Bonds8

About benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate

benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate (PubChem CID 88916072) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
PubChem CID88916072
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Namebenzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
SMILESCc1cc(C(C)OC[C@@]2(c3ccccc3)CCC(C=O)CN2C(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H32F3NO4/c1-22-15-26(17-28(16-22)31(32,33)34)23(2)39-21-30(27-11-7-4-8-12-27)14-13-25(19-36)18-35(30)29(37)38-20-24-9-5-3-6-10-24/h3-12,15-17,19,23,25H,13-14,18,20-21H2,1-2H3/t23?,25?,30-/m1/s1
InChIKeyUDIFTHFTPCTZJQ-XLERXIRNSA-N
XLogP7.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate (CID 88916072) is benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate is Cc1cc(C(C)OC[C@@]2(c3ccccc3)CCC(C=O)CN2C(=O)OCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?
The InChIKey is UDIFTHFTPCTZJQ-XLERXIRNSA-N. The full InChI is InChI=1S/C31H32F3NO4/c1-22-15-26(17-28(16-22)31(32,33)34)23(2)39-21-30(27-11-7-4-8-12-27)14-13-25(19-36)18-35(30)29(37)38-20-24-9-5-3-6-10-24/h3-12,15-17,19,23,25H,13-14,18,20-21H2,1-2H3/t23?,25?,30-/m1/s1.
What are the key properties of benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?
benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 88916072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).