N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol

C24H31F3N4O4 — CID 143702146

About N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol

N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol (PubChem CID 143702146) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol
• PubChem CID: 143702146
• Molecular Formula: C24H31F3N4O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.23
• IUPAC Name: N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol
• SMILES: CCN(CCO)CCO.Cc1ccc(Nc2c(C(=O)N3CC(NC=O)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C18H16F3N3O2.C6H15NO2/c1-10-2-5-15(14(20)6-10)23-17-12(3-4-13(19)16(17)21)18(26)24-7-11(8-24)22-9-25;1-2-7(3-5-8)4-6-9/h2-6,9,11,23H,7-8H2,1H3,(H,22,25);8-9H,2-6H2,1H3
• InChIKey: WHIVMBLOJHEITP-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol?

The IUPAC name of N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol (CID 143702146) is N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol.

What is the SMILES notation for N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol?

The canonical SMILES for N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol is CCN(CCO)CCO.Cc1ccc(Nc2c(C(=O)N3CC(NC=O)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol?

The InChIKey is WHIVMBLOJHEITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2.C6H15NO2/c1-10-2-5-15(14(20)6-10)23-17-12(3-4-13(19)16(17)21)18(26)24-7-11(8-24)22-9-25;1-2-7(3-5-8)4-6-9/h2-6,9,11,23H,7-8H2,1H3,(H,22,25);8-9H,2-6H2,1H3.

What are the key properties of N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol?

N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol has a molecular weight of 496.53 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 143702146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).