N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide

C21H13F4N3O3S — CID 151015231

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H13F4N3O3S/c1-30-16-9-12(22)6-7-15(16)31-19-13(8-11(10-26-19)21(23,24)25)18(29)28-20-27-14-4-2-3-5-17(14)32-20/h2-10H,1H3,(H,27,28,29)
InChIKeyLWXYLSZRDSJDNG-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.90
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 151015231) has the molecular formula C21H13F4N3O3S and a molecular weight of 463.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID151015231
Molecular FormulaC21H13F4N3O3S
Molecular Weight463.41 g/mol
Exact Mass463.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H13F4N3O3S/c1-30-16-9-12(22)6-7-15(16)31-19-13(8-11(10-26-19)21(23,24)25)18(29)28-20-27-14-4-2-3-5-17(14)32-20/h2-10H,1H3,(H,27,28,29)
InChIKeyLWXYLSZRDSJDNG-UHFFFAOYSA-N
XLogP5.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 151015231) is N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LWXYLSZRDSJDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O3S/c1-30-16-9-12(22)6-7-15(16)31-19-13(8-11(10-26-19)21(23,24)25)18(29)28-20-27-14-4-2-3-5-17(14)32-20/h2-10H,1H3,(H,27,28,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 151015231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).