2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H16BrClF3N3O — CID 3471226

IUPAC2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2cc(C(F)(F)F)ccc2Cl)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C23H16BrClF3N3O/c24-14-7-4-12(5-8-14)20-15(11-29)22(30)31(17-2-1-3-19(32)21(17)20)18-10-13(23(26,27)28)6-9-16(18)25/h4-10,20H,1-3,30H2
InChIKeyCBKRBVBWMGHETI-UHFFFAOYSA-N
MW522.75 g/mol
LogP6.43
Rot. Bonds2

About 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3471226) has the molecular formula C23H16BrClF3N3O and a molecular weight of 522.75 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3471226
Molecular FormulaC23H16BrClF3N3O
Molecular Weight522.75 g/mol
Exact Mass521.01
IUPAC Name2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2cc(C(F)(F)F)ccc2Cl)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C23H16BrClF3N3O/c24-14-7-4-12(5-8-14)20-15(11-29)22(30)31(17-2-1-3-19(32)21(17)20)18-10-13(23(26,27)28)6-9-16(18)25/h4-10,20H,1-3,30H2
InChIKeyCBKRBVBWMGHETI-UHFFFAOYSA-N
XLogP6.43
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.75
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249275
(4R)-2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249277
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4542073
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5303722
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4091887
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4291823
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1254142
(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844352
2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3955246
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035530
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4141271

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3471226) is 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2cc(C(F)(F)F)ccc2Cl)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CBKRBVBWMGHETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClF3N3O/c24-14-7-4-12(5-8-14)20-15(11-29)22(30)31(17-2-1-3-19(32)21(17)20)18-10-13(23(26,27)28)6-9-16(18)25/h4-10,20H,1-3,30H2.
What are the key properties of 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 522.75 g/mol, XLogP of 6.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3471226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).