8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide

C20H22F4N2O2 — CID 155089008

IUPAC8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide
SMILESCC(CC1CCCOC1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C20H22F4N2O2/c1-19(12-20(22,23)24,9-13-4-3-7-28-11-13)26-18(27)15-8-14-5-2-6-16(21)17(14)25-10-15/h2,5-6,8,10,13H,3-4,7,9,11-12H2,1H3,(H,26,27)
InChIKeyJGGBZFJNNVDQCN-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.63
Rot. Bonds5

About 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide

8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide (PubChem CID 155089008) has the molecular formula C20H22F4N2O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide
PubChem CID155089008
Molecular FormulaC20H22F4N2O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide
SMILESCC(CC1CCCOC1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C20H22F4N2O2/c1-19(12-20(22,23)24,9-13-4-3-7-28-11-13)26-18(27)15-8-14-5-2-6-16(21)17(14)25-10-15/h2,5-6,8,10,13H,3-4,7,9,11-12H2,1H3,(H,26,27)
InChIKeyJGGBZFJNNVDQCN-UHFFFAOYSA-N
XLogP4.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide?
The IUPAC name of 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide (CID 155089008) is 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide is CC(CC1CCCOC1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.
What is the InChIKey of 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide?
The InChIKey is JGGBZFJNNVDQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O2/c1-19(12-20(22,23)24,9-13-4-3-7-28-11-13)26-18(27)15-8-14-5-2-6-16(21)17(14)25-10-15/h2,5-6,8,10,13H,3-4,7,9,11-12H2,1H3,(H,26,27).
What are the key properties of 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide?
8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[4,4,4-trifluoro-2-methyl-1-(oxan-3-yl)butan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 155089008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).