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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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).