N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

C29H24BrClF5NO5 — CID 58483435

About N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (PubChem CID 58483435) has the molecular formula C29H24BrClF5NO5 and a molecular weight of 676.86 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
• PubChem CID: 58483435
• Molecular Formula: C29H24BrClF5NO5
• Molecular Weight: 676.86 g/mol
• Exact Mass: 675.04
• IUPAC Name: N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
• SMILES: CC(O)(C(=O)CCc1ccc(Cl)c(C(=O)Cc2ccc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1)C(F)(F)F
• InChI: InChI=1S/C29H24BrClF5NO5/c1-28(41,29(34,35)36)25(39)11-4-16-2-9-22(31)20(12-16)23(38)14-17-3-10-24(42-15-26(32)33)21(13-17)27(40)37-19-7-5-18(30)6-8-19/h2-3,5-10,12-13,26,41H,4,11,14-15H2,1H3,(H,37,40)
• InChIKey: BUTCDRJZNKYFBT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

The IUPAC name of N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (CID 58483435) is N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.

What is the SMILES notation for N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

The canonical SMILES for N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is CC(O)(C(=O)CCc1ccc(Cl)c(C(=O)Cc2ccc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1)C(F)(F)F.

What is the InChIKey of N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

The InChIKey is BUTCDRJZNKYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrClF5NO5/c1-28(41,29(34,35)36)25(39)11-4-16-2-9-22(31)20(12-16)23(38)14-17-3-10-24(42-15-26(32)33)21(13-17)27(40)37-19-7-5-18(30)6-8-19/h2-3,5-10,12-13,26,41H,4,11,14-15H2,1H3,(H,37,40).

What are the key properties of N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide has a molecular weight of 676.86 g/mol, XLogP of 7.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is sourced from PubChem (CID 58483435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).