1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C22H22F3N3O3 — CID 46585095

IUPAC1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc(C(=O)NCC(F)(F)F)cc3)CC2=O)c1C
InChIInChI=1S/C22H22F3N3O3/c1-13-4-3-5-18(14(13)2)28-11-16(10-19(28)29)21(31)27-17-8-6-15(7-9-17)20(30)26-12-22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyWPPXXQMJTOEROS-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.59
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46585095) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID46585095
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc(C(=O)NCC(F)(F)F)cc3)CC2=O)c1C
InChIInChI=1S/C22H22F3N3O3/c1-13-4-3-5-18(14(13)2)28-11-16(10-19(28)29)21(31)27-17-8-6-15(7-9-17)20(30)26-12-22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyWPPXXQMJTOEROS-UHFFFAOYSA-N
XLogP3.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 51147058
(3R)-N-(4-acetylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8712792
(3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8503756
1-(2,3-dimethylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 18225532
(3R)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8745509
1-(2,3-dimethylphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46568492
1-(3-chloro-2-methylphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113187538
N-(3-acetamido-4-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55746681
1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55900417
(3R)-1-(2,3-dimethylphenyl)-N-[4-(3-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 7925003
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806010

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 46585095) is 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)Nc3ccc(C(=O)NCC(F)(F)F)cc3)CC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is WPPXXQMJTOEROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-4-3-5-18(14(13)2)28-11-16(10-19(28)29)21(31)27-17-8-6-15(7-9-17)20(30)26-12-22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46585095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).