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

C21H15BrF3N3OS — CID 1035530

IUPAC(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C21H15BrF3N3OS/c22-12-8-17(30-10-12)18-14(9-26)20(27)28(15-5-2-6-16(29)19(15)18)13-4-1-3-11(7-13)21(23,24)25/h1,3-4,7-8,10,18H,2,5-6,27H2/t18-/m0/s1
InChIKeyZODNQRNZCCDKSB-SFHVURJKSA-N
MW494.34 g/mol
LogP5.83
Rot. Bonds2

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

(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1035530) has the molecular formula C21H15BrF3N3OS and a molecular weight of 494.34 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1035530
Molecular FormulaC21H15BrF3N3OS
Molecular Weight494.34 g/mol
Exact Mass493.01
IUPAC Name(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C21H15BrF3N3OS/c22-12-8-17(30-10-12)18-14(9-26)20(27)28(15-5-2-6-16(29)19(15)18)13-4-1-3-11(7-13)21(23,24)25/h1,3-4,7-8,10,18H,2,5-6,27H2/t18-/m0/s1
InChIKeyZODNQRNZCCDKSB-SFHVURJKSA-N
XLogP5.83
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041191
2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4227008
(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844352
(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041410
2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5106351
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035376
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4288386
2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4585898
2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5048766
2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4125231
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1035530) is (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1.
What is the InChIKey of (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZODNQRNZCCDKSB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15BrF3N3OS/c22-12-8-17(30-10-12)18-14(9-26)20(27)28(15-5-2-6-16(29)19(15)18)13-4-1-3-11(7-13)21(23,24)25/h1,3-4,7-8,10,18H,2,5-6,27H2/t18-/m0/s1.
What are the key properties of (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 494.34 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1035530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).