(4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

C23H20F3NO2 — CID 1266986

IUPAC(4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCc1ccccc1[C@@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H20F3NO2/c1-14-5-2-3-6-17(14)18-13-21(29)27(19-7-4-8-20(28)22(18)19)16-11-9-15(10-12-16)23(24,25)26/h2-3,5-6,9-12,18H,4,7-8,13H2,1H3/t18-/m0/s1
InChIKeyWGVRRRLPPOKTEQ-SFHVURJKSA-N
MW399.41 g/mol
LogP5.54
Rot. Bonds2

About (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

(4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (PubChem CID 1266986) has the molecular formula C23H20F3NO2 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
PubChem CID1266986
Molecular FormulaC23H20F3NO2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name(4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCc1ccccc1[C@@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H20F3NO2/c1-14-5-2-3-6-17(14)18-13-21(29)27(19-7-4-8-20(28)22(18)19)16-11-9-15(10-12-16)23(24,25)26/h2-3,5-6,9-12,18H,4,7-8,13H2,1H3/t18-/m0/s1
InChIKeyWGVRRRLPPOKTEQ-SFHVURJKSA-N
XLogP5.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The IUPAC name of (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (CID 1266986) is (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.
What is the SMILES notation for (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The canonical SMILES for (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is Cc1ccccc1[C@@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C2=C1C(=O)CCC2.
What is the InChIKey of (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The InChIKey is WGVRRRLPPOKTEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F3NO2/c1-14-5-2-3-6-17(14)18-13-21(29)27(19-7-4-8-20(28)22(18)19)16-11-9-15(10-12-16)23(24,25)26/h2-3,5-6,9-12,18H,4,7-8,13H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
(4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione has a molecular weight of 399.41 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is sourced from PubChem (CID 1266986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).