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

C28H25F4NO2 — CID 71165637

IUPAC(5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one
SMILESCc1ccccc1C1=C[C@@](CO[C@H](C)c2cc(CF)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C28H25F4NO2/c1-18-8-6-7-11-24(18)25-15-27(33-26(25)34,22-9-4-3-5-10-22)17-35-19(2)21-12-20(16-29)13-23(14-21)28(30,31)32/h3-15,19H,16-17H2,1-2H3,(H,33,34)/t19-,27-/m1/s1
InChIKeyBSIYHFWURUBTDK-XHCCPWGMSA-N
MW483.51 g/mol
LogP6.67
Rot. Bonds7

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

(5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one (PubChem CID 71165637) has the molecular formula C28H25F4NO2 and a molecular weight of 483.51 g/mol. Its IUPAC name is (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name(5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one
PubChem CID71165637
Molecular FormulaC28H25F4NO2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name(5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one
SMILESCc1ccccc1C1=C[C@@](CO[C@H](C)c2cc(CF)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C28H25F4NO2/c1-18-8-6-7-11-24(18)25-15-27(33-26(25)34,22-9-4-3-5-10-22)17-35-19(2)21-12-20(16-29)13-23(14-21)28(30,31)32/h3-15,19H,16-17H2,1-2H3,(H,33,34)/t19-,27-/m1/s1
InChIKeyBSIYHFWURUBTDK-XHCCPWGMSA-N
XLogP6.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
The IUPAC name of (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one (CID 71165637) is (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one.
What is the SMILES notation for (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
The canonical SMILES for (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one is Cc1ccccc1C1=C[C@@](CO[C@H](C)c2cc(CF)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.
What is the InChIKey of (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
The InChIKey is BSIYHFWURUBTDK-XHCCPWGMSA-N. The full InChI is InChI=1S/C28H25F4NO2/c1-18-8-6-7-11-24(18)25-15-27(33-26(25)34,22-9-4-3-5-10-22)17-35-19(2)21-12-20(16-29)13-23(14-21)28(30,31)32/h3-15,19H,16-17H2,1-2H3,(H,33,34)/t19-,27-/m1/s1.
What are the key properties of (5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one?
(5S)-5-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one has a molecular weight of 483.51 g/mol, XLogP of 6.67, 7 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-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methylphenyl)-5-phenyl-1H-pyrrol-2-one is sourced from PubChem (CID 71165637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).