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

C21H20F3N3O3S — CID 14140559

IUPAC2-[cyclohexyl(hydroxy)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/C21H20F3N3O3S/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/h4,7-11,17,28H,1-3,5-6H2,(H,26,29)(H,25,27,30)
InChIKeyPNGAGCFDUYRNPM-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.87
Rot. Bonds4

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

2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 14140559) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID14140559
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name2-[cyclohexyl(hydroxy)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/C21H20F3N3O3S/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/h4,7-11,17,28H,1-3,5-6H2,(H,26,29)(H,25,27,30)
InChIKeyPNGAGCFDUYRNPM-UHFFFAOYSA-N
XLogP4.87
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 14140559) is 2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-[cyclohexyl(hydroxy)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-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is PNGAGCFDUYRNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/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/h4,7-11,17,28H,1-3,5-6H2,(H,26,29)(H,25,27,30).
What are the key properties of 2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 14140559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).