2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C21H14F3N3O3S — CID 13423095

IUPAC2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1c(C(O)c2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)13-8-4-7-12-15(13)26-16(17(28)11-5-2-1-3-6-11)14(18(12)29)19(30)27-20-25-9-10-31-20/h1-10,17,28H,(H,26,29)(H,25,27,30)
InChIKeyAFLXCDLKEKHINL-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.34
Rot. Bonds4

About 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 13423095) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID13423095
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1c(C(O)c2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)13-8-4-7-12-15(13)26-16(17(28)11-5-2-1-3-6-11)14(18(12)29)19(30)27-20-25-9-10-31-20/h1-10,17,28H,(H,26,29)(H,25,27,30)
InChIKeyAFLXCDLKEKHINL-UHFFFAOYSA-N
XLogP4.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 13423095) is 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(Nc1nccs1)c1c(C(O)c2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is AFLXCDLKEKHINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)13-8-4-7-12-15(13)26-16(17(28)11-5-2-1-3-6-11)14(18(12)29)19(30)27-20-25-9-10-31-20/h1-10,17,28H,(H,26,29)(H,25,27,30).
What are the key properties of 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 445.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 13423095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).