benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate

C35H33F6N3O4 — CID 88895985

IUPACbenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(C#N)(N2CCCC2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H33F6N3O4/c1-24(26-17-28(34(36,37)38)19-29(18-26)35(39,40)41)48-23-33(27-11-6-3-7-12-27)15-14-32(21-42,43-16-8-13-30(43)45)22-44(33)31(46)47-20-25-9-4-2-5-10-25/h2-7,9-12,17-19,24H,8,13-16,20,22-23H2,1H3/t24-,32?,33-/m1/s1
InChIKeyQDITYEHAKQJQQI-SOIGKGITSA-N
MW673.65 g/mol
LogP8.01
Rot. Bonds8

About benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate (PubChem CID 88895985) has the molecular formula C35H33F6N3O4 and a molecular weight of 673.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
PubChem CID88895985
Molecular FormulaC35H33F6N3O4
Molecular Weight673.65 g/mol
Exact Mass673.24
IUPAC Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(C#N)(N2CCCC2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H33F6N3O4/c1-24(26-17-28(34(36,37)38)19-29(18-26)35(39,40)41)48-23-33(27-11-6-3-7-12-27)15-14-32(21-42,43-16-8-13-30(43)45)22-44(33)31(46)47-20-25-9-4-2-5-10-25/h2-7,9-12,17-19,24H,8,13-16,20,22-23H2,1H3/t24-,32?,33-/m1/s1
InChIKeyQDITYEHAKQJQQI-SOIGKGITSA-N
XLogP8.01
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.65
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 91413202
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 135001632
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 58701975
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-3-phosphanyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 89279403
benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate
CID 59296941
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-methylidene-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate;methane
CID 159489839
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-hydroxypropan-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 58701931
(3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile
CID 71003129
benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate
CID 159497661
benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
CID 175025310
benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane
CID 160644225

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate (CID 88895985) is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CCC(C#N)(N2CCCC2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate?
The InChIKey is QDITYEHAKQJQQI-SOIGKGITSA-N. The full InChI is InChI=1S/C35H33F6N3O4/c1-24(26-17-28(34(36,37)38)19-29(18-26)35(39,40)41)48-23-33(27-11-6-3-7-12-27)15-14-32(21-42,43-16-8-13-30(43)45)22-44(33)31(46)47-20-25-9-4-2-5-10-25/h2-7,9-12,17-19,24H,8,13-16,20,22-23H2,1H3/t24-,32?,33-/m1/s1.
What are the key properties of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate?
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate has a molecular weight of 673.65 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 88895985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).