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

C30H27F6NO4 — CID 59693680

IUPACbenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F6NO4/c1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(23-10-6-3-7-11-23)13-12-26(38)17-37(28)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19H2,1H3/t20-,28-/m1/s1
InChIKeyGKOYHGOWKYGQBZ-PIIWDFAUSA-N
MW579.54 g/mol
LogP7.70
Rot. Bonds7

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

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate (PubChem CID 59693680) has the molecular formula C30H27F6NO4 and a molecular weight of 579.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate
PubChem CID59693680
Molecular FormulaC30H27F6NO4
Molecular Weight579.54 g/mol
Exact Mass579.18
IUPAC Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F6NO4/c1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(23-10-6-3-7-11-23)13-12-26(38)17-37(28)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19H2,1H3/t20-,28-/m1/s1
InChIKeyGKOYHGOWKYGQBZ-PIIWDFAUSA-N
XLogP7.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate with MolForge

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Related Compounds

N-benzyl-2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]-N-methylacetamide
CID 44346438
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
(+)-cis-3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-1-(carbomethoxy)methyl-2-phenylpiperidine
CID 10624372
[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-oxo-acetic acid methyl ester
CID 44307137
[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate
CID 122600775
(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600932
Methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate
CID 19379366
[(1R)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate
CID 155541789
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
Phenylmethyl (2R,4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-3-oxazolidinecarboxylate
CID 58633768

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate (CID 59693680) is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CCC(=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-oxo-2-phenylpiperidine-1-carboxylate?
The InChIKey is GKOYHGOWKYGQBZ-PIIWDFAUSA-N. The full InChI is InChI=1S/C30H27F6NO4/c1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(23-10-6-3-7-11-23)13-12-26(38)17-37(28)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19H2,1H3/t20-,28-/m1/s1.
What are the key properties of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate?
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate has a molecular weight of 579.54 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-oxo-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 59693680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).