4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C22H19ClF3N3O2S — CID 56929275

IUPAC4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCc1cc(-c2cc(C(=O)NCc3csc(C4CC4)n3)ncc2OCC(F)(F)F)ccc1Cl
InChIInChI=1S/C22H19ClF3N3O2S/c1-12-6-14(4-5-17(12)23)16-7-18(27-9-19(16)31-11-22(24,25)26)20(30)28-8-15-10-32-21(29-15)13-2-3-13/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,28,30)
InChIKeyYYXLKNKYYILMOB-UHFFFAOYSA-N
MW481.93 g/mol
LogP5.92
Rot. Bonds7

About 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 56929275) has the molecular formula C22H19ClF3N3O2S and a molecular weight of 481.93 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID56929275
Molecular FormulaC22H19ClF3N3O2S
Molecular Weight481.93 g/mol
Exact Mass481.08
IUPAC Name4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCc1cc(-c2cc(C(=O)NCc3csc(C4CC4)n3)ncc2OCC(F)(F)F)ccc1Cl
InChIInChI=1S/C22H19ClF3N3O2S/c1-12-6-14(4-5-17(12)23)16-7-18(27-9-19(16)31-11-22(24,25)26)20(30)28-8-15-10-32-21(29-15)13-2-3-13/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,28,30)
InChIKeyYYXLKNKYYILMOB-UHFFFAOYSA-N
XLogP5.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 56929275) is 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is Cc1cc(-c2cc(C(=O)NCc3csc(C4CC4)n3)ncc2OCC(F)(F)F)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is YYXLKNKYYILMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2S/c1-12-6-14(4-5-17(12)23)16-7-18(27-9-19(16)31-11-22(24,25)26)20(30)28-8-15-10-32-21(29-15)13-2-3-13/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,28,30).
What are the key properties of 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 481.93 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 56929275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).