(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C21H18F3NO5 — CID 40909817

IUPAC(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H18F3NO5/c1-11(26)17-18(15-8-7-14(29-2)10-16(15)30-3)25(20(28)19(17)27)13-6-4-5-12(9-13)21(22,23)24/h4-10,18,27H,1-3H3/t18-/m1/s1
InChIKeyPJZMUDBCLLSIAF-GOSISDBHSA-N
MW421.37 g/mol
LogP4.21
Rot. Bonds5

About (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 40909817) has the molecular formula C21H18F3NO5 and a molecular weight of 421.37 g/mol. Its IUPAC name is (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID40909817
Molecular FormulaC21H18F3NO5
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H18F3NO5/c1-11(26)17-18(15-8-7-14(29-2)10-16(15)30-3)25(20(28)19(17)27)13-6-4-5-12(9-13)21(22,23)24/h4-10,18,27H,1-3H3/t18-/m1/s1
InChIKeyPJZMUDBCLLSIAF-GOSISDBHSA-N
XLogP4.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1334862
4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
CID 7068202
(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1110000
3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 2868328
3-acetyl-4-hydroxy-2-phenyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 5236060
4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941500
3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 4638719
(2R)-3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 949634
3-acetyl-2-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2889320
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1112595
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 2888991
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 7408970

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 40909817) is (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is PJZMUDBCLLSIAF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18F3NO5/c1-11(26)17-18(15-8-7-14(29-2)10-16(15)30-3)25(20(28)19(17)27)13-6-4-5-12(9-13)21(22,23)24/h4-10,18,27H,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 421.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 40909817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).