1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide

C21H21F3N2O4 — CID 55795876

IUPAC1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NC(c3ccccc3)C(F)(F)F)CC2=O)cc1OC
InChIInChI=1S/C21H21F3N2O4/c1-29-16-9-8-15(11-17(16)30-2)26-12-14(10-18(26)27)20(28)25-19(21(22,23)24)13-6-4-3-5-7-13/h3-9,11,14,19H,10,12H2,1-2H3,(H,25,28)
InChIKeyLKHIRIZYRAMBFX-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.48
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide

1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 55795876) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID55795876
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NC(c3ccccc3)C(F)(F)F)CC2=O)cc1OC
InChIInChI=1S/C21H21F3N2O4/c1-29-16-9-8-15(11-17(16)30-2)26-12-14(10-18(26)27)20(28)25-19(21(22,23)24)13-6-4-3-5-7-13/h3-9,11,14,19H,10,12H2,1-2H3,(H,25,28)
InChIKeyLKHIRIZYRAMBFX-UHFFFAOYSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 134060426
(3S)-N-[(1S)-1-cyclopropylethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30806087
1-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 134048379
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125148351
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4871220
2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid
CID 4964643
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 46569487
1-(4-methoxyphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 4714649
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9392169
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55566611

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide (CID 55795876) is 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NC(c3ccccc3)C(F)(F)F)CC2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is LKHIRIZYRAMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-29-16-9-8-15(11-17(16)30-2)26-12-14(10-18(26)27)20(28)25-19(21(22,23)24)13-6-4-3-5-7-13/h3-9,11,14,19H,10,12H2,1-2H3,(H,25,28).
What are the key properties of 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide?
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 422.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55795876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).