4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride

C21H19Cl3F3N3O — CID 160500208

IUPAC4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(C(N)C2=C(Nc3cccc(C(F)(F)F)c3)CCCC2=O)c(Cl)c1
InChIInChI=1S/C21H17ClF3N3O.2ClH/c22-16-9-12(11-26)7-8-15(16)20(27)19-17(5-2-6-18(19)29)28-14-4-1-3-13(10-14)21(23,24)25;;/h1,3-4,7-10,20,28H,2,5-6,27H2;2*1H
InChIKeyQRRMACFVDDPBMR-UHFFFAOYSA-N
MW492.76 g/mol
LogP6.19
Rot. Bonds4

About 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride

4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride (PubChem CID 160500208) has the molecular formula C21H19Cl3F3N3O and a molecular weight of 492.76 g/mol. Its IUPAC name is 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride
PubChem CID160500208
Molecular FormulaC21H19Cl3F3N3O
Molecular Weight492.76 g/mol
Exact Mass491.05
IUPAC Name4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(C(N)C2=C(Nc3cccc(C(F)(F)F)c3)CCCC2=O)c(Cl)c1
InChIInChI=1S/C21H17ClF3N3O.2ClH/c22-16-9-12(11-26)7-8-15(16)20(27)19-17(5-2-6-18(19)29)28-14-4-1-3-13(10-14)21(23,24)25;;/h1,3-4,7-10,20,28H,2,5-6,27H2;2*1H
InChIKeyQRRMACFVDDPBMR-UHFFFAOYSA-N
XLogP6.19
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile
CID 129017067
6-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]pyridine-3-carbonitrile
CID 90327823
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
CID 90326462
3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 129191660
4-[(R)-[hydroxy(methyl)amino]-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-(1-methyl-2-oxo-4-pyridinyl)benzonitrile
CID 145008038
3-[(tert-butylamino)methyl]-4-[[hydroxy(methyl)amino]-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 145008060
4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile
CID 90381291
1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate
CID 160872987
4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30320466
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
CID 43148749
5-amino-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 103467380

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride?
The IUPAC name of 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride (CID 160500208) is 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride.
What is the SMILES notation for 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride?
The canonical SMILES for 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(C(N)C2=C(Nc3cccc(C(F)(F)F)c3)CCCC2=O)c(Cl)c1.
What is the InChIKey of 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride?
The InChIKey is QRRMACFVDDPBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O.2ClH/c22-16-9-12(11-26)7-8-15(16)20(27)19-17(5-2-6-18(19)29)28-14-4-1-3-13(10-14)21(23,24)25;;/h1,3-4,7-10,20,28H,2,5-6,27H2;2*1H.
What are the key properties of 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride?
4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride has a molecular weight of 492.76 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride is sourced from PubChem (CID 160500208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).