2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C18H16F3N3O3S — CID 13423097

IUPAC2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCCC(O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C18H16F3N3O3S/c1-2-4-11(25)14-12(16(27)24-17-22-7-8-28-17)15(26)9-5-3-6-10(13(9)23-14)18(19,20)21/h3,5-8,11,25H,2,4H2,1H3,(H,23,26)(H,22,24,27)
InChIKeyHQNASEHVPXFKAY-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.09
Rot. Bonds5

About 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 13423097) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID13423097
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCCC(O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C18H16F3N3O3S/c1-2-4-11(25)14-12(16(27)24-17-22-7-8-28-17)15(26)9-5-3-6-10(13(9)23-14)18(19,20)21/h3,5-8,11,25H,2,4H2,1H3,(H,23,26)(H,22,24,27)
InChIKeyHQNASEHVPXFKAY-UHFFFAOYSA-N
XLogP4.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 13423097) is 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is CCCC(O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is HQNASEHVPXFKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-2-4-11(25)14-12(16(27)24-17-22-7-8-28-17)15(26)9-5-3-6-10(13(9)23-14)18(19,20)21/h3,5-8,11,25H,2,4H2,1H3,(H,23,26)(H,22,24,27).
What are the key properties of 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 13423097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).