N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide

C22H23F4N3O — CID 126761584

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide
SMILESCC(C)(CN1CCCC2=C1C=CC(F)C2)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F4N3O/c1-21(2,13-29-9-3-4-14-10-16(23)6-8-19(14)29)20(30)28-17-7-5-15(12-27)18(11-17)22(24,25)26/h5-8,11,16H,3-4,9-10,13H2,1-2H3,(H,28,30)
InChIKeyNUYVWUDAWPSAQV-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.19
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide (PubChem CID 126761584) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide
PubChem CID126761584
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide
SMILESCC(C)(CN1CCCC2=C1C=CC(F)C2)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F4N3O/c1-21(2,13-29-9-3-4-14-10-16(23)6-8-19(14)29)20(30)28-17-7-5-15(12-27)18(11-17)22(24,25)26/h5-8,11,16H,3-4,9-10,13H2,1-2H3,(H,28,30)
InChIKeyNUYVWUDAWPSAQV-UHFFFAOYSA-N
XLogP5.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide (CID 126761584) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide is CC(C)(CN1CCCC2=C1C=CC(F)C2)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide?
The InChIKey is NUYVWUDAWPSAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-21(2,13-29-9-3-4-14-10-16(23)6-8-19(14)29)20(30)28-17-7-5-15(12-27)18(11-17)22(24,25)26/h5-8,11,16H,3-4,9-10,13H2,1-2H3,(H,28,30).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide has a molecular weight of 421.44 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 126761584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).