3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide

C26H21FN4O — CID 90237647

IUPAC3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CN(Cc3ccc(C#N)cc3F)C3CC3)c2)cc1
InChIInChI=1S/C26H21FN4O/c27-25-13-19(15-29)4-7-22(25)17-31(24-10-11-24)16-20-2-1-3-21(12-20)26(32)30-23-8-5-18(14-28)6-9-23/h1-9,12-13,24H,10-11,16-17H2,(H,30,32)
InChIKeyLQBNRIXZKAOYDR-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.99
Rot. Bonds7

About 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide

3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide (PubChem CID 90237647) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide.

Molecular Properties

Compound Name3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide
PubChem CID90237647
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CN(Cc3ccc(C#N)cc3F)C3CC3)c2)cc1
InChIInChI=1S/C26H21FN4O/c27-25-13-19(15-29)4-7-22(25)17-31(24-10-11-24)16-20-2-1-3-21(12-20)26(32)30-23-8-5-18(14-28)6-9-23/h1-9,12-13,24H,10-11,16-17H2,(H,30,32)
InChIKeyLQBNRIXZKAOYDR-UHFFFAOYSA-N
XLogP4.99
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide?
The IUPAC name of 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide (CID 90237647) is 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide.
What is the SMILES notation for 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide?
The canonical SMILES for 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide is N#Cc1ccc(NC(=O)c2cccc(CN(Cc3ccc(C#N)cc3F)C3CC3)c2)cc1.
What is the InChIKey of 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide?
The InChIKey is LQBNRIXZKAOYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c27-25-13-19(15-29)4-7-22(25)17-31(24-10-11-24)16-20-2-1-3-21(12-20)26(32)30-23-8-5-18(14-28)6-9-23/h1-9,12-13,24H,10-11,16-17H2,(H,30,32).
What are the key properties of 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide?
3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide has a molecular weight of 424.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyano-2-fluorophenyl)methyl-cyclopropylamino]methyl]-N-(4-cyanophenyl)benzamide is sourced from PubChem (CID 90237647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).