5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide

C21H17ClF4N4O3S — CID 15949996

IUPAC5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCCC(O)C2)c(Cl)c1
InChIInChI=1S/C21H17ClF4N4O3S/c22-14-7-11(8-27-18(14)30-6-2-3-12(31)9-30)19(32)29-20-28-15(10-34-20)13-4-1-5-16(17(13)23)33-21(24,25)26/h1,4-5,7-8,10,12,31H,2-3,6,9H2,(H,28,29,32)
InChIKeyNDNKJHGXFKHQOJ-UHFFFAOYSA-N
MW516.90 g/mol
LogP5.11
Rot. Bonds5

About 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide

5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 15949996) has the molecular formula C21H17ClF4N4O3S and a molecular weight of 516.90 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide
PubChem CID15949996
Molecular FormulaC21H17ClF4N4O3S
Molecular Weight516.90 g/mol
Exact Mass516.06
IUPAC Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCCC(O)C2)c(Cl)c1
InChIInChI=1S/C21H17ClF4N4O3S/c22-14-7-11(8-27-18(14)30-6-2-3-12(31)9-30)19(32)29-20-28-15(10-34-20)13-4-1-5-16(17(13)23)33-21(24,25)26/h1,4-5,7-8,10,12,31H,2-3,6,9H2,(H,28,29,32)
InChIKeyNDNKJHGXFKHQOJ-UHFFFAOYSA-N
XLogP5.11
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide (CID 15949996) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide is O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCCC(O)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The InChIKey is NDNKJHGXFKHQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3S/c22-14-7-11(8-27-18(14)30-6-2-3-12(31)9-30)19(32)29-20-28-15(10-34-20)13-4-1-5-16(17(13)23)33-21(24,25)26/h1,4-5,7-8,10,12,31H,2-3,6,9H2,(H,28,29,32).
What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 516.90 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 15949996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).