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

C22H19F3N2O2 — CID 90326472

IUPAC3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
SMILESCOc1cc(C#N)ccc1C(C)C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C22H19F3N2O2/c1-13(17-7-6-14(12-26)10-20(17)29-2)21-18(8-9-19(21)28)27-16-5-3-4-15(11-16)22(23,24)25/h3-7,10-11,13,27H,8-9H2,1-2H3
InChIKeyCLAIUCKWEHJUHH-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.42
Rot. Bonds5

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

3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile (PubChem CID 90326472) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
PubChem CID90326472
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
SMILESCOc1cc(C#N)ccc1C(C)C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C22H19F3N2O2/c1-13(17-7-6-14(12-26)10-20(17)29-2)21-18(8-9-19(21)28)27-16-5-3-4-15(11-16)22(23,24)25/h3-7,10-11,13,27H,8-9H2,1-2H3
InChIKeyCLAIUCKWEHJUHH-UHFFFAOYSA-N
XLogP5.42
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile (CID 90326472) is 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile is COc1cc(C#N)ccc1C(C)C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
The InChIKey is CLAIUCKWEHJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-13(17-7-6-14(12-26)10-20(17)29-2)21-18(8-9-19(21)28)27-16-5-3-4-15(11-16)22(23,24)25/h3-7,10-11,13,27H,8-9H2,1-2H3.
What are the key properties of 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile?
3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile has a molecular weight of 400.40 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 90326472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).