N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide

C22H19F3N2O2S — CID 4080455

IUPACN-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C22H19F3N2O2S/c23-22(24,25)17-8-2-4-10-19(17)30-20-12-16(15-7-1-3-9-18(15)27-20)21(28)26-13-14-6-5-11-29-14/h1-4,7-10,12,14H,5-6,11,13H2,(H,26,28)
InChIKeySYWOSDULAUBPNU-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.31
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide

N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide (PubChem CID 4080455) has the molecular formula C22H19F3N2O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
PubChem CID4080455
Molecular FormulaC22H19F3N2O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC NameN-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C22H19F3N2O2S/c23-22(24,25)17-8-2-4-10-19(17)30-20-12-16(15-7-1-3-9-18(15)27-20)21(28)26-13-14-6-5-11-29-14/h1-4,7-10,12,14H,5-6,11,13H2,(H,26,28)
InChIKeySYWOSDULAUBPNU-UHFFFAOYSA-N
XLogP5.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 92696494
N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 4080464
2-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1294028
2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 25272573
2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 3414776
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 2886977
4-oxo-N-(oxolan-2-ylmethyl)-3H-quinazoline-2-carboxamide
CID 135629187
2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 2862861
2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 5074065
2-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1028519
1-N-(oxolan-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109045666
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-phenylquinoline-4-carboxylate
CID 2389461

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide (CID 4080455) is N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide is O=C(NCC1CCCO1)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The InChIKey is SYWOSDULAUBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2S/c23-22(24,25)17-8-2-4-10-19(17)30-20-12-16(15-7-1-3-9-18(15)27-20)21(28)26-13-14-6-5-11-29-14/h1-4,7-10,12,14H,5-6,11,13H2,(H,26,28).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 4080455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).