N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide

C24H25F3N3O2S+ — CID 4080464

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C24H24F3N3O2S/c25-24(26,27)19-7-2-4-9-21(19)33-22-16-18(17-6-1-3-8-20(17)29-22)23(31)28-10-5-11-30-12-14-32-15-13-30/h1-4,6-9,16H,5,10-15H2,(H,28,31)/p+1
InChIKeyVSHDUEXVDDQQPB-UHFFFAOYSA-O
MW476.54 g/mol
LogP3.44
Rot. Bonds7

About N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide

N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide (PubChem CID 4080464) has the molecular formula C24H25F3N3O2S+ and a molecular weight of 476.54 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
PubChem CID4080464
Molecular FormulaC24H25F3N3O2S+
Molecular Weight476.54 g/mol
Exact Mass476.16
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C24H24F3N3O2S/c25-24(26,27)19-7-2-4-9-21(19)33-22-16-18(17-6-1-3-8-20(17)29-22)23(31)28-10-5-11-30-12-14-32-15-13-30/h1-4,6-9,16H,5,10-15H2,(H,28,31)/p+1
InChIKeyVSHDUEXVDDQQPB-UHFFFAOYSA-O
XLogP3.44
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 4080455
2-methyl-N-(2-morpholin-4-ium-4-ylethyl)quinoline-4-carboxamide
CID 2105530
2-(4-ethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinoline-4-carboxamide
CID 5095371
N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 92696494
2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide
CID 4574005
2-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4053168
2-amino-N-(4,4,4-trifluorobutyl)quinoline-4-carboxamide
CID 115522077
N-[2-(3-morpholin-4-ium-4-ylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 8781761
2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4069976
diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
CID 5069378
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
2-(2-chlorophenyl)sulfanyl-N-[2-(4-methylphenyl)ethyl]quinoline-4-carboxamide
CID 4249991

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide (CID 4080464) is N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The InChIKey is VSHDUEXVDDQQPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24F3N3O2S/c25-24(26,27)19-7-2-4-9-21(19)33-22-16-18(17-6-1-3-8-20(17)29-22)23(31)28-10-5-11-30-12-14-32-15-13-30/h1-4,6-9,16H,5,10-15H2,(H,28,31)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 4080464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).