3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide

C20H28F3N3O2 — CID 42680439

IUPAC3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CC(C(=O)N(C)C(C)C)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H28F3N3O2/c1-12(2)24-19(28)26-10-16(17(11-26)18(27)25(5)13(3)4)14-7-6-8-15(9-14)20(21,22)23/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,24,28)
InChIKeyGPVNQMBFRNUZNN-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.71
Rot. Bonds4

About 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide

3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide (PubChem CID 42680439) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
PubChem CID42680439
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CC(C(=O)N(C)C(C)C)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H28F3N3O2/c1-12(2)24-19(28)26-10-16(17(11-26)18(27)25(5)13(3)4)14-7-6-8-15(9-14)20(21,22)23/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,24,28)
InChIKeyGPVNQMBFRNUZNN-UHFFFAOYSA-N
XLogP3.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 74221131
(2R)-N-[[(4R)-4-cyclopropyl-2,5-dioxo-imidazolidin-4-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 73603957
(2R)-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 74221194
(5R)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methylimidazolidin-4-one
CID 23646442
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(methylcarbamoyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895757
(1S,2S)-1-(ethylcarbamoyl)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895759
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(propan-2-ylcarbamoyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895760
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-3-[4-(4-fluorophenyl)phenyl]-1-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895775
(2S,3S)-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895801
(3R,4S)-N3-(3,5-bis(trifluoromethyl)benzyl)-N1-cyclohexyl-N3-methyl-4-phenylpyrrolidine-1,3-dicarboxamide
CID 44433787
(3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamido)-4-(4-fluorophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 52940879
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
CID 52946919

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide (CID 42680439) is 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide is CC(C)NC(=O)N1CC(C(=O)N(C)C(C)C)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
The InChIKey is GPVNQMBFRNUZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-12(2)24-19(28)26-10-16(17(11-26)18(27)25(5)13(3)4)14-7-6-8-15(9-14)20(21,22)23/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,24,28).
What are the key properties of 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide has a molecular weight of 399.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 42680439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).