methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride

C19H15ClF3N3O3S — CID 86761875

IUPACmethyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(NC(=O)c2ccncc2C)sc1-c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C19H14F3N3O3S.ClH/c1-10-9-23-7-6-13(10)16(26)25-18-24-14(17(27)28-2)15(29-18)11-4-3-5-12(8-11)19(20,21)22;/h3-9H,1-2H3,(H,24,25,26);1H
InChIKeyUYAJOHPICOQCJW-UHFFFAOYSA-N
MW457.86 g/mol
LogP4.99
Rot. Bonds4

About methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride

methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride (PubChem CID 86761875) has the molecular formula C19H15ClF3N3O3S and a molecular weight of 457.86 g/mol. Its IUPAC name is methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride
PubChem CID86761875
Molecular FormulaC19H15ClF3N3O3S
Molecular Weight457.86 g/mol
Exact Mass457.05
IUPAC Namemethyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(NC(=O)c2ccncc2C)sc1-c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C19H14F3N3O3S.ClH/c1-10-9-23-7-6-13(10)16(26)25-18-24-14(17(27)28-2)15(29-18)11-4-3-5-12(8-11)19(20,21)22;/h3-9H,1-2H3,(H,24,25,26);1H
InChIKeyUYAJOHPICOQCJW-UHFFFAOYSA-N
XLogP4.99
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 87769243
methyl 5-(3-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 147548466
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 159602800
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 2490363
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 43854625
N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 166163058
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride (CID 86761875) is methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride is COC(=O)c1nc(NC(=O)c2ccncc2C)sc1-c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride?
The InChIKey is UYAJOHPICOQCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S.ClH/c1-10-9-23-7-6-13(10)16(26)25-18-24-14(17(27)28-2)15(29-18)11-4-3-5-12(8-11)19(20,21)22;/h3-9H,1-2H3,(H,24,25,26);1H.
What are the key properties of methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride?
methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride has a molecular weight of 457.86 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 86761875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).