N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

C20H12F3N3OS — CID 46871775

IUPACN-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)14-5-1-4-13(11-14)15-6-2-3-12-7-8-16(25-17(12)15)18(27)26-19-24-9-10-28-19/h1-11H,(H,24,26,27)
InChIKeyCCTUKLZSGOFLJF-UHFFFAOYSA-N
MW399.40 g/mol
LogP5.63
Rot. Bonds3

About N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (PubChem CID 46871775) has the molecular formula C20H12F3N3OS and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
PubChem CID46871775
Molecular FormulaC20H12F3N3OS
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC NameN-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)14-5-1-4-13(11-14)15-6-2-3-12-7-8-16(25-17(12)15)18(27)26-19-24-9-10-28-19/h1-11H,(H,24,26,27)
InChIKeyCCTUKLZSGOFLJF-UHFFFAOYSA-N
XLogP5.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (CID 46871775) is N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is O=C(Nc1nccs1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The InChIKey is CCTUKLZSGOFLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3OS/c21-20(22,23)14-5-1-4-13(11-14)15-6-2-3-12-7-8-16(25-17(12)15)18(27)26-19-24-9-10-28-19/h1-11H,(H,24,26,27).
What are the key properties of N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 46871775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).