N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

C26H25FN4O2 — CID 89063335

IUPACN-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2F)cc1)N1CCCC1
InChIInChI=1S/C26H25FN4O2/c1-17-8-13-23(21(27)16-17)30-26(33)20-6-2-3-7-22(20)29-25(32)19-11-9-18(10-12-19)24(28)31-14-4-5-15-31/h2-3,6-13,16,28H,4-5,14-15H2,1H3,(H,29,32)(H,30,33)/b28-24-
InChIKeyJNACFKURQUJPRN-COOPMVRXSA-N
MW444.51 g/mol
LogP5.06
Rot. Bonds5

About N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 89063335) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID89063335
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC NameN-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2F)cc1)N1CCCC1
InChIInChI=1S/C26H25FN4O2/c1-17-8-13-23(21(27)16-17)30-26(33)20-6-2-3-7-22(20)29-25(32)19-11-9-18(10-12-19)24(28)31-14-4-5-15-31/h2-3,6-13,16,28H,4-5,14-15H2,1H3,(H,29,32)(H,30,33)/b28-24-
InChIKeyJNACFKURQUJPRN-COOPMVRXSA-N
XLogP5.06
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 89063335) is N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2F)cc1)N1CCCC1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is JNACFKURQUJPRN-COOPMVRXSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-17-8-13-23(21(27)16-17)30-26(33)20-6-2-3-7-22(20)29-25(32)19-11-9-18(10-12-19)24(28)31-14-4-5-15-31/h2-3,6-13,16,28H,4-5,14-15H2,1H3,(H,29,32)(H,30,33)/b28-24-.
What are the key properties of N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 444.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 89063335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).