4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C18H19F3N6O2S — CID 122268501

IUPAC4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C18H19F3N6O2S/c1-11-13(30-16(22-11)26-7-3-4-8-26)14(28)25-9-5-12(6-10-25)27-17(29)24(2)15(23-27)18(19,20)21/h3-4,7-8,12H,5-6,9-10H2,1-2H3
InChIKeyIURHQDYFIZZXCG-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.63
Rot. Bonds3

About 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268501) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268501
Molecular FormulaC18H19F3N6O2S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC Name4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C18H19F3N6O2S/c1-11-13(30-16(22-11)26-7-3-4-8-26)14(28)25-9-5-12(6-10-25)27-17(29)24(2)15(23-27)18(19,20)21/h3-4,7-8,12H,5-6,9-10H2,1-2H3
InChIKeyIURHQDYFIZZXCG-UHFFFAOYSA-N
XLogP2.63
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268501) is 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1nc(-n2cccc2)sc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is IURHQDYFIZZXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-11-13(30-16(22-11)26-7-3-4-8-26)14(28)25-9-5-12(6-10-25)27-17(29)24(2)15(23-27)18(19,20)21/h3-4,7-8,12H,5-6,9-10H2,1-2H3.
What are the key properties of 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 440.45 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).