1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C20H25F3N2O3 — CID 71796119

IUPAC1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)N(CC(F)(F)F)C3CCOCC3)CC2=O)cc1C
InChIInChI=1S/C20H25F3N2O3/c1-13-3-4-17(9-14(13)2)24-11-15(10-18(24)26)19(27)25(12-20(21,22)23)16-5-7-28-8-6-16/h3-4,9,15-16H,5-8,10-12H2,1-2H3
InChIKeyIMASMUJVDRYAQH-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.23
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 71796119) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID71796119
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)N(CC(F)(F)F)C3CCOCC3)CC2=O)cc1C
InChIInChI=1S/C20H25F3N2O3/c1-13-3-4-17(9-14(13)2)24-11-15(10-18(24)26)19(27)25(12-20(21,22)23)16-5-7-28-8-6-16/h3-4,9,15-16H,5-8,10-12H2,1-2H3
InChIKeyIMASMUJVDRYAQH-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 90554784
(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391934
2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 125150470
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90607382
(3R)-N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52907112
1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113186133
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
(3S)-N-cyclopropyl-5-oxo-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 97017758
1-(3-bromophenyl)-N-methyl-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55675481
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52782470

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 71796119) is 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)N(CC(F)(F)F)C3CCOCC3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is IMASMUJVDRYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-13-3-4-17(9-14(13)2)24-11-15(10-18(24)26)19(27)25(12-20(21,22)23)16-5-7-28-8-6-16/h3-4,9,15-16H,5-8,10-12H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71796119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).