1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane

C25H39F3N4O3 — CID 142912634

About 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane

1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane (PubChem CID 142912634) has the molecular formula C25H39F3N4O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane.

Molecular Properties

• Compound Name: 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane
• PubChem CID: 142912634
• Molecular Formula: C25H39F3N4O3
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.30
• IUPAC Name: 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane
• SMILES: CC.CC.CC(C)C.Cc1ccc(Nc2c(C(=O)NNC(=O)NCCO)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C17H17F3N4O3.C4H10.2C2H6/c1-9-2-5-13(12(19)8-9)22-15-10(3-4-11(18)14(15)20)16(26)23-24-17(27)21-6-7-25;1-4(2)3;2*1-2/h2-5,8,22,25H,6-7H2,1H3,(H,23,26)(H2,21,24,27);4H,1-3H3;2*1-2H3
• InChIKey: IMQXKIQXDJYGQZ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 102.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane?

The IUPAC name of 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane (CID 142912634) is 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane.

What is the SMILES notation for 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane?

The canonical SMILES for 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane is CC.CC.CC(C)C.Cc1ccc(Nc2c(C(=O)NNC(=O)NCCO)ccc(F)c2F)c(F)c1.

What is the InChIKey of 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane?

The InChIKey is IMQXKIQXDJYGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3.C4H10.2C2H6/c1-9-2-5-13(12(19)8-9)22-15-10(3-4-11(18)14(15)20)16(26)23-24-17(27)21-6-7-25;1-4(2)3;2*1-2/h2-5,8,22,25H,6-7H2,1H3,(H,23,26)(H2,21,24,27);4H,1-3H3;2*1-2H3.

What are the key properties of 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane?

1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane has a molecular weight of 500.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane is sourced from PubChem (CID 142912634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).