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

C23H17F3N4O3 — CID 92844352

IUPAC(4R)-2-amino-4-(4-nitrophenyl)-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]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)14-3-1-4-16(11-14)29-18-5-2-6-19(31)21(18)20(17(12-27)22(29)28)13-7-9-15(10-8-13)30(32)33/h1,3-4,7-11,20H,2,5-6,28H2/t20-/m1/s1
InChIKeyWNQJSMSXORFWRW-HXUWFJFHSA-N
MW454.41 g/mol
LogP4.92
Rot. Bonds3

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

(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 92844352) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID92844352
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name(4R)-2-amino-4-(4-nitrophenyl)-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]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)14-3-1-4-16(11-14)29-18-5-2-6-19(31)21(18)20(17(12-27)22(29)28)13-7-9-15(10-8-13)30(32)33/h1,3-4,7-11,20H,2,5-6,28H2/t20-/m1/s1
InChIKeyWNQJSMSXORFWRW-HXUWFJFHSA-N
XLogP4.92
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
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-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4599331
(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-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
(4R)-2-amino-1-(3-nitrophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041395
(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-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 92844352) is (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-nitrophenyl)-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]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WNQJSMSXORFWRW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c24-23(25,26)14-3-1-4-16(11-14)29-18-5-2-6-19(31)21(18)20(17(12-27)22(29)28)13-7-9-15(10-8-13)30(32)33/h1,3-4,7-11,20H,2,5-6,28H2/t20-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 454.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 92844352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).