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

C22H20F3N3O2 — CID 129191660

IUPAC3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
SMILESCNC(C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1OC
InChIInChI=1S/C22H20F3N3O2/c1-27-21(16-7-6-13(12-26)10-19(16)30-2)20-17(8-9-18(20)29)28-15-5-3-4-14(11-15)22(23,24)25/h3-7,10-11,21,27-28H,8-9H2,1-2H3
InChIKeyFDTRIBBGVLFJPR-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.58
Rot. Bonds6

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

3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile (PubChem CID 129191660) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
PubChem CID129191660
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
SMILESCNC(C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1OC
InChIInChI=1S/C22H20F3N3O2/c1-27-21(16-7-6-13(12-26)10-19(16)30-2)20-17(8-9-18(20)29)28-15-5-3-4-14(11-15)22(23,24)25/h3-7,10-11,21,27-28H,8-9H2,1-2H3
InChIKeyFDTRIBBGVLFJPR-UHFFFAOYSA-N
XLogP4.58
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile?
The IUPAC name of 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile (CID 129191660) is 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile is CNC(C1=C(Nc2cccc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1OC.
What is the InChIKey of 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile?
The InChIKey is FDTRIBBGVLFJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-27-21(16-7-6-13(12-26)10-19(16)30-2)20-17(8-9-18(20)29)28-15-5-3-4-14(11-15)22(23,24)25/h3-7,10-11,21,27-28H,8-9H2,1-2H3.
What are the key properties of 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile?
3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile has a molecular weight of 415.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129191660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).