N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide

C18H21F3N2OS — CID 46911493

IUPACN-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCSc1nc2cc(C(F)(F)F)ccc2cc1C(=O)NCC(C)(C)C
InChIInChI=1S/C18H21F3N2OS/c1-5-25-16-13(15(24)22-10-17(2,3)4)8-11-6-7-12(18(19,20)21)9-14(11)23-16/h6-9H,5,10H2,1-4H3,(H,22,24)
InChIKeyCTFLARWHTUMYPR-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.14
Rot. Bonds4

About N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide

N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 46911493) has the molecular formula C18H21F3N2OS and a molecular weight of 370.44 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID46911493
Molecular FormulaC18H21F3N2OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC NameN-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCSc1nc2cc(C(F)(F)F)ccc2cc1C(=O)NCC(C)(C)C
InChIInChI=1S/C18H21F3N2OS/c1-5-25-16-13(15(24)22-10-17(2,3)4)8-11-6-7-12(18(19,20)21)9-14(11)23-16/h6-9H,5,10H2,1-4H3,(H,22,24)
InChIKeyCTFLARWHTUMYPR-UHFFFAOYSA-N
XLogP5.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 150997188
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide
CID 67134021
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
2-amino-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 70098587
[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate
CID 91589618
N-(2,2-dimethylpropyl)-3-hydroxynaphthalene-2-carboxamide
CID 61166883
2-ethylsulfanyl-N-methyl-4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 118035681
7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126469467
N-(2-amino-2-ethylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 119643636
2-fluoro-N-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzamide
CID 103528324
N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 87480063

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 46911493) is N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide is CCSc1nc2cc(C(F)(F)F)ccc2cc1C(=O)NCC(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is CTFLARWHTUMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2OS/c1-5-25-16-13(15(24)22-10-17(2,3)4)8-11-6-7-12(18(19,20)21)9-14(11)23-16/h6-9H,5,10H2,1-4H3,(H,22,24).
What are the key properties of N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 370.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46911493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).