N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide

C26H25F3N2OS — CID 122539442

IUPACN-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(SC(F)(F)F)cc2c1C(=O)NC12CCC(CC1)CC2
InChIInChI=1S/C26H25F3N2OS/c1-16-22(24(32)31-25-12-9-17(10-13-25)11-14-25)20-15-19(33-26(27,28)29)7-8-21(20)30-23(16)18-5-3-2-4-6-18/h2-8,15,17H,9-14H2,1H3,(H,31,32)
InChIKeyMKOGTGYIJDGARW-UHFFFAOYSA-N
MW470.56 g/mol
LogP7.27
Rot. Bonds4

About N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide

N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide (PubChem CID 122539442) has the molecular formula C26H25F3N2OS and a molecular weight of 470.56 g/mol. Its IUPAC name is N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide
PubChem CID122539442
Molecular FormulaC26H25F3N2OS
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC NameN-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(SC(F)(F)F)cc2c1C(=O)NC12CCC(CC1)CC2
InChIInChI=1S/C26H25F3N2OS/c1-16-22(24(32)31-25-12-9-17(10-13-25)11-14-25)20-15-19(33-26(27,28)29)7-8-21(20)30-23(16)18-5-3-2-4-6-18/h2-8,15,17H,9-14H2,1H3,(H,31,32)
InChIKeyMKOGTGYIJDGARW-UHFFFAOYSA-N
XLogP7.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide?
The IUPAC name of N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide (CID 122539442) is N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide?
The canonical SMILES for N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide is Cc1c(-c2ccccc2)nc2ccc(SC(F)(F)F)cc2c1C(=O)NC12CCC(CC1)CC2.
What is the InChIKey of N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide?
The InChIKey is MKOGTGYIJDGARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2OS/c1-16-22(24(32)31-25-12-9-17(10-13-25)11-14-25)20-15-19(33-26(27,28)29)7-8-21(20)30-23(16)18-5-3-2-4-6-18/h2-8,15,17H,9-14H2,1H3,(H,31,32).
What are the key properties of N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide?
N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide is sourced from PubChem (CID 122539442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).