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

C17H19F3N2OS — CID 150997188

IUPACN-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCSc1nc2cc(C(F)(F)F)ccc2cc1C(=O)NCC(C)(C)C
InChIInChI=1S/C17H19F3N2OS/c1-16(2,3)9-21-14(23)12-7-10-5-6-11(17(18,19)20)8-13(10)22-15(12)24-4/h5-8H,9H2,1-4H3,(H,21,23)
InChIKeyLTIQLBUMWHSKLY-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.75
Rot. Bonds3

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

N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 150997188) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID150997188
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC NameN-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCSc1nc2cc(C(F)(F)F)ccc2cc1C(=O)NCC(C)(C)C
InChIInChI=1S/C17H19F3N2OS/c1-16(2,3)9-21-14(23)12-7-10-5-6-11(17(18,19)20)8-13(10)22-15(12)24-4/h5-8H,9H2,1-4H3,(H,21,23)
InChIKeyLTIQLBUMWHSKLY-UHFFFAOYSA-N
XLogP4.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.75
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-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 150997188) is N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide is CSc1nc2cc(C(F)(F)F)ccc2cc1C(=O)NCC(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is LTIQLBUMWHSKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c1-16(2,3)9-21-14(23)12-7-10-5-6-11(17(18,19)20)8-13(10)22-15(12)24-4/h5-8H,9H2,1-4H3,(H,21,23).
What are the key properties of N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
N-(2,2-dimethylpropyl)-2-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 4.75, 3 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-methylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 150997188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).