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

C20H25F3N6O2 — CID 155597048

IUPAC3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide
SMILESCNC(=O)C1(C(F)(F)F)CCN(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)C1
InChIInChI=1S/C20H25F3N6O2/c1-13(9-16-27-25-12-28(16)3)14-5-4-6-15(10-14)26-18(31)29-8-7-19(11-29,17(30)24-2)20(21,22)23/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,24,30)(H,26,31)/t13-,19?/m1/s1
InChIKeyHEVWDUIXNBFHPD-BSOCMFCZSA-N
MW438.45 g/mol
LogP2.69
Rot. Bonds5

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

3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 155597048) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide
PubChem CID155597048
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide
SMILESCNC(=O)C1(C(F)(F)F)CCN(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)C1
InChIInChI=1S/C20H25F3N6O2/c1-13(9-16-27-25-12-28(16)3)14-5-4-6-15(10-14)26-18(31)29-8-7-19(11-29,17(30)24-2)20(21,22)23/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,24,30)(H,26,31)/t13-,19?/m1/s1
InChIKeyHEVWDUIXNBFHPD-BSOCMFCZSA-N
XLogP2.69
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
CID 177382141
N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide
CID 45281077
6-(5-Azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079213
N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]succinamide
CID 46993152
1-(cyclopropylmethyl)-5-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 51079714
3-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one
CID 71975552
3-(3-cyclopropyl-4H-1,2,4-triazol-4-yl)-N-(3-fluoro-2-methylphenyl)-1-pyrrolidinecarboxamide
CID 91905141
3-(3-Cyclopropyl-4H-1,2,4-triazol-4-YL)-N~1~-[4-(trifluoromethyl)phenyl]-1-pyrrolidinecarboxamide
CID 91914756
3-(3-Cyclopropyl-4H-1,2,4-triazol-4-YL)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 91914765
2-(4-Cyclopentyl-4H-1,2,4-triazol-3-YL)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 124037925
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-1-methyl-6-oxo-3-(trifluoromethyl)-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 172458783
2-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177377711

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide (CID 155597048) is 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide is CNC(=O)C1(C(F)(F)F)CCN(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)C1.
What is the InChIKey of 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is HEVWDUIXNBFHPD-BSOCMFCZSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-13(9-16-27-25-12-28(16)3)14-5-4-6-15(10-14)26-18(31)29-8-7-19(11-29,17(30)24-2)20(21,22)23/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,24,30)(H,26,31)/t13-,19?/m1/s1.
What are the key properties of 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide?
3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 438.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 155597048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).