4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C21H19ClF3N3O2S — CID 56929756

IUPAC4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCC(C)c1nc(CNC(=O)c2cc(-c3ccc(Cl)cc3)c(OCC(F)(F)F)cn2)cs1
InChIInChI=1S/C21H19ClF3N3O2S/c1-12(2)20-28-15(10-31-20)8-27-19(29)17-7-16(13-3-5-14(22)6-4-13)18(9-26-17)30-11-21(23,24)25/h3-7,9-10,12H,8,11H2,1-2H3,(H,27,29)
InChIKeyDWYMHECSVRZTPZ-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.85
Rot. Bonds7

About 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 56929756) has the molecular formula C21H19ClF3N3O2S and a molecular weight of 469.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID56929756
Molecular FormulaC21H19ClF3N3O2S
Molecular Weight469.92 g/mol
Exact Mass469.08
IUPAC Name4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCC(C)c1nc(CNC(=O)c2cc(-c3ccc(Cl)cc3)c(OCC(F)(F)F)cn2)cs1
InChIInChI=1S/C21H19ClF3N3O2S/c1-12(2)20-28-15(10-31-20)8-27-19(29)17-7-16(13-3-5-14(22)6-4-13)18(9-26-17)30-11-21(23,24)25/h3-7,9-10,12H,8,11H2,1-2H3,(H,27,29)
InChIKeyDWYMHECSVRZTPZ-UHFFFAOYSA-N
XLogP5.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 56929756) is 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is CC(C)c1nc(CNC(=O)c2cc(-c3ccc(Cl)cc3)c(OCC(F)(F)F)cn2)cs1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is DWYMHECSVRZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2S/c1-12(2)20-28-15(10-31-20)8-27-19(29)17-7-16(13-3-5-14(22)6-4-13)18(9-26-17)30-11-21(23,24)25/h3-7,9-10,12H,8,11H2,1-2H3,(H,27,29).
What are the key properties of 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 469.92 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 56929756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).