1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C25H23F3N2O — CID 118719858

IUPAC1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H23F3N2O/c1-16-14-23(29-21-6-4-3-5-7-21)22-15-19(10-13-24(22)30(16)17(2)31)18-8-11-20(12-9-18)25(26,27)28/h3-13,15-16,23,29H,14H2,1-2H3/t16-,23+/m0/s1
InChIKeyRGUSHRDWYLELRG-QMHKHESXSA-N
MW424.47 g/mol
LogP6.67
Rot. Bonds3

About 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118719858) has the molecular formula C25H23F3N2O and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118719858
Molecular FormulaC25H23F3N2O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H23F3N2O/c1-16-14-23(29-21-6-4-3-5-7-21)22-15-19(10-13-24(22)30(16)17(2)31)18-8-11-20(12-9-18)25(26,27)28/h3-13,15-16,23,29H,14H2,1-2H3/t16-,23+/m0/s1
InChIKeyRGUSHRDWYLELRG-QMHKHESXSA-N
XLogP6.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118719858) is 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is RGUSHRDWYLELRG-QMHKHESXSA-N. The full InChI is InChI=1S/C25H23F3N2O/c1-16-14-23(29-21-6-4-3-5-7-21)22-15-19(10-13-24(22)30(16)17(2)31)18-8-11-20(12-9-18)25(26,27)28/h3-13,15-16,23,29H,14H2,1-2H3/t16-,23+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 424.47 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118719858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).