4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile

C19H12F3N3O2 — CID 10761726

IUPAC4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(NC(c3ccccc3)C(F)(F)F)c(=O)c2=O)cc1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)18(12-4-2-1-3-5-12)25-15-14(16(26)17(15)27)24-13-8-6-11(10-23)7-9-13/h1-9,18,24-25H
InChIKeyLNSMYSIDVMYYTH-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.61
Rot. Bonds5

About 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile

4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile (PubChem CID 10761726) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile
PubChem CID10761726
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(NC(c3ccccc3)C(F)(F)F)c(=O)c2=O)cc1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)18(12-4-2-1-3-5-12)25-15-14(16(26)17(15)27)24-13-8-6-11(10-23)7-9-13/h1-9,18,24-25H
InChIKeyLNSMYSIDVMYYTH-UHFFFAOYSA-N
XLogP3.61
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile (CID 10761726) is 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile is N#Cc1ccc(Nc2c(NC(c3ccccc3)C(F)(F)F)c(=O)c2=O)cc1.
What is the InChIKey of 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile?
The InChIKey is LNSMYSIDVMYYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c20-19(21,22)18(12-4-2-1-3-5-12)25-15-14(16(26)17(15)27)24-13-8-6-11(10-23)7-9-13/h1-9,18,24-25H.
What are the key properties of 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile?
4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile has a molecular weight of 371.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 10761726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).