1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one

C28H23F3N2OS — CID 67359678

IUPAC1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)sc1CN1CCC(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C28H23F3N2OS/c1-19-24(35-25(32-19)20-9-8-14-23(17-20)28(29,30)31)18-33-16-15-27(26(33)34,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,17H,15-16,18H2,1H3
InChIKeyKVCFKIIFMZQJEQ-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.86
Rot. Bonds5

About 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one

1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one (PubChem CID 67359678) has the molecular formula C28H23F3N2OS and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one
PubChem CID67359678
Molecular FormulaC28H23F3N2OS
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC Name1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)sc1CN1CCC(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C28H23F3N2OS/c1-19-24(35-25(32-19)20-9-8-14-23(17-20)28(29,30)31)18-33-16-15-27(26(33)34,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,17H,15-16,18H2,1H3
InChIKeyKVCFKIIFMZQJEQ-UHFFFAOYSA-N
XLogP6.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one (CID 67359678) is 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one is Cc1nc(-c2cccc(C(F)(F)F)c2)sc1CN1CCC(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one?
The InChIKey is KVCFKIIFMZQJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2OS/c1-19-24(35-25(32-19)20-9-8-14-23(17-20)28(29,30)31)18-33-16-15-27(26(33)34,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,17H,15-16,18H2,1H3.
What are the key properties of 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one?
1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one has a molecular weight of 492.57 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 67359678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).