N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide

C28H30ClF3N3O3P — CID 166883450

About N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide

N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide (PubChem CID 166883450) has the molecular formula C28H30ClF3N3O3P and a molecular weight of 579.99 g/mol. Its IUPAC name is N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide.

Molecular Properties

• Compound Name: N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide
• PubChem CID: 166883450
• Molecular Formula: C28H30ClF3N3O3P
• Molecular Weight: 579.99 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide
• SMILES: CC(NC(=O)Nc1ccc(Cl)cc1F)C(C)(C)CN(C=O)c1ccc(-c2ccccc2P(C)(C)=O)c(F)c1F
• InChI: InChI=1S/C28H30ClF3N3O3P/c1-17(33-27(37)34-22-12-10-18(29)14-21(22)30)28(2,3)15-35(16-36)23-13-11-20(25(31)26(23)32)19-8-6-7-9-24(19)39(4,5)38/h6-14,16-17H,15H2,1-5H3,(H2,33,34,37)
• InChIKey: OCQGMWCFUSLLSD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.99
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide?

The IUPAC name of N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide (CID 166883450) is N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide.

What is the SMILES notation for N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide?

The canonical SMILES for N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide is CC(NC(=O)Nc1ccc(Cl)cc1F)C(C)(C)CN(C=O)c1ccc(-c2ccccc2P(C)(C)=O)c(F)c1F.

What is the InChIKey of N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide?

The InChIKey is OCQGMWCFUSLLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N3O3P/c1-17(33-27(37)34-22-12-10-18(29)14-21(22)30)28(2,3)15-35(16-36)23-13-11-20(25(31)26(23)32)19-8-6-7-9-24(19)39(4,5)38/h6-14,16-17H,15H2,1-5H3,(H2,33,34,37).

What are the key properties of N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide?

N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide has a molecular weight of 579.99 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide is sourced from PubChem (CID 166883450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).