lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene

C39H49F3LiNO5 — CID 158461786

IUPAClithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene
SMILESC=CC.CC(=O)C1(O)CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.C[C-](C)C.[Li+]
InChIInChI=1S/C32H34F3NO5.C4H9.C3H6.Li/c1-22-16-26(18-28(17-22)32(33,34)35)23(2)41-21-30(27-12-8-5-9-13-27)14-15-31(39,24(3)37)20-36(30)29(38)40-19-25-10-6-4-7-11-25;1-4(2)3;1-3-2;/h4-13,16-18,23,39H,14-15,19-21H2,1-3H3;1-3H3;3H,1H2,2H3;/q;-1;;+1/t23-,30-,31?;;;/m1.../s1
InChIKeyXENSOPQDXLIJCL-XUWZGZGPSA-N
MW675.76 g/mol
LogP6.56
Rot. Bonds8

About lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene

lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene (PubChem CID 158461786) has the molecular formula C39H49F3LiNO5 and a molecular weight of 675.76 g/mol. Its IUPAC name is lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene.

Molecular Properties

Compound Namelithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene
PubChem CID158461786
Molecular FormulaC39H49F3LiNO5
Molecular Weight675.76 g/mol
Exact Mass675.37
IUPAC Namelithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene
SMILESC=CC.CC(=O)C1(O)CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.C[C-](C)C.[Li+]
InChIInChI=1S/C32H34F3NO5.C4H9.C3H6.Li/c1-22-16-26(18-28(17-22)32(33,34)35)23(2)41-21-30(27-12-8-5-9-13-27)14-15-31(39,24(3)37)20-36(30)29(38)40-19-25-10-6-4-7-11-25;1-4(2)3;1-3-2;/h4-13,16-18,23,39H,14-15,19-21H2,1-3H3;1-3H3;3H,1H2,2H3;/q;-1;;+1/t23-,30-,31?;;;/m1.../s1
InChIKeyXENSOPQDXLIJCL-XUWZGZGPSA-N
XLogP6.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88916072
benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 58238953
benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88947990
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
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)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
CID 175025310
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 (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-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

Frequently Asked Questions

What is the IUPAC name of lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene?
The IUPAC name of lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene (CID 158461786) is lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene.
What is the SMILES notation for lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene?
The canonical SMILES for lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene is C=CC.CC(=O)C1(O)CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.C[C-](C)C.[Li+].
What is the InChIKey of lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene?
The InChIKey is XENSOPQDXLIJCL-XUWZGZGPSA-N. The full InChI is InChI=1S/C32H34F3NO5.C4H9.C3H6.Li/c1-22-16-26(18-28(17-22)32(33,34)35)23(2)41-21-30(27-12-8-5-9-13-27)14-15-31(39,24(3)37)20-36(30)29(38)40-19-25-10-6-4-7-11-25;1-4(2)3;1-3-2;/h4-13,16-18,23,39H,14-15,19-21H2,1-3H3;1-3H3;3H,1H2,2H3;/q;-1;;+1/t23-,30-,31?;;;/m1.../s1.
What are the key properties of lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene?
lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene has a molecular weight of 675.76 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzyl (2S)-5-acetyl-5-hydroxy-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate;2-methylpropane;prop-1-ene is sourced from PubChem (CID 158461786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).