4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile

C21H18F3N3O2 — CID 90327764

IUPAC4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(N)C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C21H18F3N3O2/c1-29-18-9-12(11-25)5-6-15(18)20(26)19-16(7-8-17(19)28)27-14-4-2-3-13(10-14)21(22,23)24/h2-6,9-10,20,27H,7-8,26H2,1H3
InChIKeyAYGBOJKLBMBTMF-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.31
Rot. Bonds5

About 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile

4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile (PubChem CID 90327764) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile
PubChem CID90327764
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(N)C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C21H18F3N3O2/c1-29-18-9-12(11-25)5-6-15(18)20(26)19-16(7-8-17(19)28)27-14-4-2-3-13(10-14)21(22,23)24/h2-6,9-10,20,27H,7-8,26H2,1H3
InChIKeyAYGBOJKLBMBTMF-UHFFFAOYSA-N
XLogP4.31
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile (CID 90327764) is 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1C(N)C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile?
The InChIKey is AYGBOJKLBMBTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-29-18-9-12(11-25)5-6-15(18)20(26)19-16(7-8-17(19)28)27-14-4-2-3-13(10-14)21(22,23)24/h2-6,9-10,20,27H,7-8,26H2,1H3.
What are the key properties of 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile?
4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile has a molecular weight of 401.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]-3-methoxybenzonitrile is sourced from PubChem (CID 90327764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).