4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile

C21H17F3N2O — CID 90326462

IUPAC4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
SMILESCC(C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H17F3N2O/c1-13(15-7-5-14(12-25)6-8-15)20-18(9-10-19(20)27)26-17-4-2-3-16(11-17)21(22,23)24/h2-8,11,13,26H,9-10H2,1H3
InChIKeyWEHKZTGWUJBMOG-UHFFFAOYSA-N
MW370.37 g/mol
LogP5.41
Rot. Bonds4

About 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile

4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile (PubChem CID 90326462) has the molecular formula C21H17F3N2O and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
PubChem CID90326462
Molecular FormulaC21H17F3N2O
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
SMILESCC(C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H17F3N2O/c1-13(15-7-5-14(12-25)6-8-15)20-18(9-10-19(20)27)26-17-4-2-3-16(11-17)21(22,23)24/h2-8,11,13,26H,9-10H2,1H3
InChIKeyWEHKZTGWUJBMOG-UHFFFAOYSA-N
XLogP5.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]pyridine-3-carbonitrile
CID 90327823
3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 129191660
3-[(tert-butylamino)methyl]-4-[[hydroxy(methyl)amino]-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 145008060
4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride
CID 160500208
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
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile
CID 129017067
1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 129016925
1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123590450
2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 91483930
4-[(2-methyl-3-oxocyclopenten-1-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 121470833
2-methyl-4-[3-(trifluoromethyl)anilino]benzonitrile
CID 81278129

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile (CID 90326462) is 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile is CC(C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
The InChIKey is WEHKZTGWUJBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O/c1-13(15-7-5-14(12-25)6-8-15)20-18(9-10-19(20)27)26-17-4-2-3-16(11-17)21(22,23)24/h2-8,11,13,26H,9-10H2,1H3.
What are the key properties of 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile has a molecular weight of 370.37 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 90326462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).