8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide

C42H36F8N4O2 — CID 159132876

IUPAC8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide
SMILESC[C@@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.C[C@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/2C21H18F4N2O/c2*1-20(13-21(23,24)25,11-14-6-3-2-4-7-14)27-19(28)16-10-15-8-5-9-17(22)18(15)26-12-16/h2*2-10,12H,11,13H2,1H3,(H,27,28)/t2*20-/m10/s1
InChIKeyKHCRPGFBSZYTPE-ZCLATKBISA-N
MW780.76 g/mol
LogP10.11
Rot. Bonds10

About 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide

8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide (PubChem CID 159132876) has the molecular formula C42H36F8N4O2 and a molecular weight of 780.76 g/mol. Its IUPAC name is 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide
PubChem CID159132876
Molecular FormulaC42H36F8N4O2
Molecular Weight780.76 g/mol
Exact Mass780.27
IUPAC Name8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide
SMILESC[C@@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.C[C@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/2C21H18F4N2O/c2*1-20(13-21(23,24)25,11-14-6-3-2-4-7-14)27-19(28)16-10-15-8-5-9-17(22)18(15)26-12-16/h2*2-10,12H,11,13H2,1H3,(H,27,28)/t2*20-/m10/s1
InChIKeyKHCRPGFBSZYTPE-ZCLATKBISA-N
XLogP10.11
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.76
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide?
The IUPAC name of 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide (CID 159132876) is 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide is C[C@@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.C[C@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.
What is the InChIKey of 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide?
The InChIKey is KHCRPGFBSZYTPE-ZCLATKBISA-N. The full InChI is InChI=1S/2C21H18F4N2O/c2*1-20(13-21(23,24)25,11-14-6-3-2-4-7-14)27-19(28)16-10-15-8-5-9-17(22)18(15)26-12-16/h2*2-10,12H,11,13H2,1H3,(H,27,28)/t2*20-/m10/s1.
What are the key properties of 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide?
8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide has a molecular weight of 780.76 g/mol, XLogP of 10.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 159132876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).