2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide

C26H24F2N4O2 — CID 70670945

IUPAC2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(C)cc2)c(F)c1)N1CCCC1
InChIInChI=1S/C26H24F2N4O2/c1-16-4-8-19(9-5-16)30-26(34)21-15-18(27)7-11-23(21)31-25(33)20-10-6-17(14-22(20)28)24(29)32-12-2-3-13-32/h4-11,14-15,29H,2-3,12-13H2,1H3,(H,30,34)(H,31,33)/b29-24-
InChIKeyFHMKFKXCUYWAGO-OLFWJLLRSA-N
MW462.50 g/mol
LogP5.20
Rot. Bonds5

About 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide

2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide (PubChem CID 70670945) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide
PubChem CID70670945
Molecular FormulaC26H24F2N4O2
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(C)cc2)c(F)c1)N1CCCC1
InChIInChI=1S/C26H24F2N4O2/c1-16-4-8-19(9-5-16)30-26(34)21-15-18(27)7-11-23(21)31-25(33)20-10-6-17(14-22(20)28)24(29)32-12-2-3-13-32/h4-11,14-15,29H,2-3,12-13H2,1H3,(H,30,34)(H,31,33)/b29-24-
InChIKeyFHMKFKXCUYWAGO-OLFWJLLRSA-N
XLogP5.20
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.20
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 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide?
The IUPAC name of 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide (CID 70670945) is 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide?
The canonical SMILES for 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(C)cc2)c(F)c1)N1CCCC1.
What is the InChIKey of 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide?
The InChIKey is FHMKFKXCUYWAGO-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-16-4-8-19(9-5-16)30-26(34)21-15-18(27)7-11-23(21)31-25(33)20-10-6-17(14-22(20)28)24(29)32-12-2-3-13-32/h4-11,14-15,29H,2-3,12-13H2,1H3,(H,30,34)(H,31,33)/b29-24-.
What are the key properties of 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide?
2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide has a molecular weight of 462.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-fluoro-2-[(4-methylphenyl)carbamoyl]phenyl]-4-(pyrrolidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 70670945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).