(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C21H19F3N4OS — CID 166335772

IUPAC(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1CCC(C)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F3N4OS/c1-13-16(30-18(27-13)17-25-9-3-10-26-17)19(29)28-11-8-20(2,12-28)14-4-6-15(7-5-14)21(22,23)24/h3-7,9-10H,8,11-12H2,1-2H3
InChIKeyWGXUYIBUEOYDQG-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.73
Rot. Bonds3

About (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 166335772) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID166335772
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1CCC(C)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F3N4OS/c1-13-16(30-18(27-13)17-25-9-3-10-26-17)19(29)28-11-8-20(2,12-28)14-4-6-15(7-5-14)21(22,23)24/h3-7,9-10H,8,11-12H2,1-2H3
InChIKeyWGXUYIBUEOYDQG-UHFFFAOYSA-N
XLogP4.73
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31700706
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72844234
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 97150010
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
(4-hydroxy-4-methylpiperidin-1-yl)-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 80703277
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170337320
(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952421
2-[1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119177890
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 94637457
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807964

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 166335772) is (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is Cc1nc(-c2ncccn2)sc1C(=O)N1CCC(C)(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is WGXUYIBUEOYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-13-16(30-18(27-13)17-25-9-3-10-26-17)19(29)28-11-8-20(2,12-28)14-4-6-15(7-5-14)21(22,23)24/h3-7,9-10H,8,11-12H2,1-2H3.
What are the key properties of (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 432.47 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[3-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166335772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).