(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C21H23F3N4O — CID 1024781

IUPAC(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)[C@H](c2ccccc2C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C21H23F3N4O/c1-20(2)9-15-18(16(29)10-20)17(13(11-25)19(26)28(15)27(3)4)12-7-5-6-8-14(12)21(22,23)24/h5-8,17H,9-10,26H2,1-4H3/t17-/m0/s1
InChIKeyLQCGFOPEWGYUNV-KRWDZBQOSA-N
MW404.44 g/mol
LogP3.92
Rot. Bonds2

About (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1024781) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID1024781
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)[C@H](c2ccccc2C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C21H23F3N4O/c1-20(2)9-15-18(16(29)10-20)17(13(11-25)19(26)28(15)27(3)4)12-7-5-6-8-14(12)21(22,23)24/h5-8,17H,9-10,26H2,1-4H3/t17-/m0/s1
InChIKeyLQCGFOPEWGYUNV-KRWDZBQOSA-N
XLogP3.92
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-4-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1267371
(4R)-2-amino-4-(2,4-dichlorophenyl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1267368
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
2-amino-1-(dimethylamino)-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4024588
(4R)-2-amino-1-(dimethylamino)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1316702
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 6553247
2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-(4-prop-2-enoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3579738
(4S)-2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 714325
(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4003809
2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4582123
2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5064693

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1024781) is (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)[C@H](c2ccccc2C(F)(F)F)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is LQCGFOPEWGYUNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-20(2)9-15-18(16(29)10-20)17(13(11-25)19(26)28(15)27(3)4)12-7-5-6-8-14(12)21(22,23)24/h5-8,17H,9-10,26H2,1-4H3/t17-/m0/s1.
What are the key properties of (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 404.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1024781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).