N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

C25H17BrClF6N3O4 — CID 52919966

About N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (PubChem CID 52919966) has the molecular formula C25H17BrClF6N3O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
• PubChem CID: 52919966
• Molecular Formula: C25H17BrClF6N3O4
• Molecular Weight: 652.77 g/mol
• Exact Mass: 651.00
• IUPAC Name: N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
• SMILES: O=C(Nc1ccc(Br)cc1)c1cc(NC(=O)c2c(F)ccc(CNC(=O)C(F)(F)F)c2Cl)ccc1OCC(F)F
• InChI: InChI=1S/C25H17BrClF6N3O4/c26-13-2-4-14(5-3-13)35-22(37)16-9-15(6-8-18(16)40-11-19(29)30)36-23(38)20-17(28)7-1-12(21(20)27)10-34-24(39)25(31,32)33/h1-9,19H,10-11H2,(H,34,39)(H,35,37)(H,36,38)
• InChIKey: JEJAWICRUOKDAR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?

The IUPAC name of N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (CID 52919966) is N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.

What is the SMILES notation for N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?

The canonical SMILES for N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is O=C(Nc1ccc(Br)cc1)c1cc(NC(=O)c2c(F)ccc(CNC(=O)C(F)(F)F)c2Cl)ccc1OCC(F)F.

What is the InChIKey of N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?

The InChIKey is JEJAWICRUOKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClF6N3O4/c26-13-2-4-14(5-3-13)35-22(37)16-9-15(6-8-18(16)40-11-19(29)30)36-23(38)20-17(28)7-1-12(21(20)27)10-34-24(39)25(31,32)33/h1-9,19H,10-11H2,(H,34,39)(H,35,37)(H,36,38).

What are the key properties of N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?

N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide has a molecular weight of 652.77 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is sourced from PubChem (CID 52919966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).