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

C36H36ClF6N3O4 — CID 59296941

IUPACbenzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@](C#N)(NC(=O)CCCCCl)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H36ClF6N3O4/c1-25(27-18-29(35(38,39)40)20-30(19-27)36(41,42)43)50-24-34(28-12-6-3-7-13-28)16-15-33(22-44,45-31(47)14-8-9-17-37)23-46(34)32(48)49-21-26-10-4-2-5-11-26/h2-7,10-13,18-20,25H,8-9,14-17,21,23-24H2,1H3,(H,45,47)/t25-,33-,34-/m1/s1
InChIKeyCKPFFILYKMDYLZ-GMTUYUHMSA-N
MW724.14 g/mol
LogP8.92
Rot. Bonds12

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

benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate (PubChem CID 59296941) has the molecular formula C36H36ClF6N3O4 and a molecular weight of 724.14 g/mol. Its IUPAC name is benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate
PubChem CID59296941
Molecular FormulaC36H36ClF6N3O4
Molecular Weight724.14 g/mol
Exact Mass723.23
IUPAC Namebenzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@](C#N)(NC(=O)CCCCCl)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H36ClF6N3O4/c1-25(27-18-29(35(38,39)40)20-30(19-27)36(41,42)43)50-24-34(28-12-6-3-7-13-28)16-15-33(22-44,45-31(47)14-8-9-17-37)23-46(34)32(48)49-21-26-10-4-2-5-11-26/h2-7,10-13,18-20,25H,8-9,14-17,21,23-24H2,1H3,(H,45,47)/t25-,33-,34-/m1/s1
InChIKeyCKPFFILYKMDYLZ-GMTUYUHMSA-N
XLogP8.92
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.14
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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 (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 (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
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-3-phosphanyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 89279403
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 59271948
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
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)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88916072
benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
CID 175025310

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate (CID 59296941) is benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](C#N)(NC(=O)CCCCCl)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate?
The InChIKey is CKPFFILYKMDYLZ-GMTUYUHMSA-N. The full InChI is InChI=1S/C36H36ClF6N3O4/c1-25(27-18-29(35(38,39)40)20-30(19-27)36(41,42)43)50-24-34(28-12-6-3-7-13-28)16-15-33(22-44,45-31(47)14-8-9-17-37)23-46(34)32(48)49-21-26-10-4-2-5-11-26/h2-7,10-13,18-20,25H,8-9,14-17,21,23-24H2,1H3,(H,45,47)/t25-,33-,34-/m1/s1.
What are the key properties of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate?
benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate has a molecular weight of 724.14 g/mol, XLogP of 8.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 59296941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).