(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one

C28H23F6NO2 — CID 58718542

IUPAC(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one
SMILESCc1ccccc1C1=C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C28H23F6NO2/c1-17-8-6-7-11-23(17)24-15-26(35-25(24)36,20-9-4-3-5-10-20)16-37-18(2)19-12-21(27(29,30)31)14-22(13-19)28(32,33)34/h3-15,18H,16H2,1-2H3,(H,35,36)/t18-,26-/m1/s1
InChIKeyUNZWWCHAWNXSQK-WXTAPIANSA-N
MW519.49 g/mol
LogP7.22
Rot. Bonds6

About (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one

(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one (PubChem CID 58718542) has the molecular formula C28H23F6NO2 and a molecular weight of 519.49 g/mol. Its IUPAC name is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one
PubChem CID58718542
Molecular FormulaC28H23F6NO2
Molecular Weight519.49 g/mol
Exact Mass519.16
IUPAC Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one
SMILESCc1ccccc1C1=C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C28H23F6NO2/c1-17-8-6-7-11-23(17)24-15-26(35-25(24)36,20-9-4-3-5-10-20)16-37-18(2)19-12-21(27(29,30)31)14-22(13-19)28(32,33)34/h3-15,18H,16H2,1-2H3,(H,35,36)/t18-,26-/m1/s1
InChIKeyUNZWWCHAWNXSQK-WXTAPIANSA-N
XLogP7.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 10127439
(S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-5-phenylpyrrolidin-2-one
CID 10194796
3-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-methyl-4-phenyl-2H-isoquinolin-1-one
CID 10005824
(3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 44560754
[2-(Tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate
CID 171349881
[2-(Tert-butylamino)-2-oxo-1-(2-phenylphenyl)ethyl] benzoate
CID 171351736
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
CID 89090977
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 89091109
[(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
CID 132580068
N-{4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl}benzamide
CID 139192055
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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
The IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one (CID 58718542) is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one.
What is the SMILES notation for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
The canonical SMILES for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one is Cc1ccccc1C1=C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.
What is the InChIKey of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
The InChIKey is UNZWWCHAWNXSQK-WXTAPIANSA-N. The full InChI is InChI=1S/C28H23F6NO2/c1-17-8-6-7-11-23(17)24-15-26(35-25(24)36,20-9-4-3-5-10-20)16-37-18(2)19-12-21(27(29,30)31)14-22(13-19)28(32,33)34/h3-15,18H,16H2,1-2H3,(H,35,36)/t18-,26-/m1/s1.
What are the key properties of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one has a molecular weight of 519.49 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one is sourced from PubChem (CID 58718542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).