8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide

C21H17F5N2O — CID 155126033

IUPAC8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide
SMILESC[C@](Cc1cccc(F)c1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C21H17F5N2O/c1-20(12-21(24,25)26,10-13-4-2-6-16(22)8-13)28-19(29)15-9-14-5-3-7-17(23)18(14)27-11-15/h2-9,11H,10,12H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyMFMHMZLCEKDCQV-FQEVSTJZSA-N
MW408.37 g/mol
LogP5.20
Rot. Bonds5

About 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide

8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide (PubChem CID 155126033) has the molecular formula C21H17F5N2O and a molecular weight of 408.37 g/mol. Its IUPAC name is 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide
PubChem CID155126033
Molecular FormulaC21H17F5N2O
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide
SMILESC[C@](Cc1cccc(F)c1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C21H17F5N2O/c1-20(12-21(24,25)26,10-13-4-2-6-16(22)8-13)28-19(29)15-9-14-5-3-7-17(23)18(14)27-11-15/h2-9,11H,10,12H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyMFMHMZLCEKDCQV-FQEVSTJZSA-N
XLogP5.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide?
The IUPAC name of 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide (CID 155126033) is 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide is C[C@](Cc1cccc(F)c1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.
What is the InChIKey of 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide?
The InChIKey is MFMHMZLCEKDCQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F5N2O/c1-20(12-21(24,25)26,10-13-4-2-6-16(22)8-13)28-19(29)15-9-14-5-3-7-17(23)18(14)27-11-15/h2-9,11H,10,12H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide?
8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide has a molecular weight of 408.37 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 155126033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).