N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C30H36F2N2O3S — CID 11555696

About N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 11555696) has the molecular formula C30H36F2N2O3S and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 11555696
• Molecular Formula: C30H36F2N2O3S
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(-c2sccc2C(C)=O)ccc1CC(C)(C)C
• InChI: InChI=1S/C30H36F2N2O3S/c1-18(35)26-8-9-38-29(26)21-6-7-22(15-30(3,4)5)23(13-21)16-33-17-28(37)27(34-19(2)36)12-20-10-24(31)14-25(32)11-20/h6-11,13-14,27-28,33,37H,12,15-17H2,1-5H3,(H,34,36)
• InChIKey: WJVYFOVWHDZSRZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 11555696) is N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(-c2sccc2C(C)=O)ccc1CC(C)(C)C.

What is the InChIKey of N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is WJVYFOVWHDZSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O3S/c1-18(35)26-8-9-38-29(26)21-6-7-22(15-30(3,4)5)23(13-21)16-33-17-28(37)27(34-19(2)36)12-20-10-24(31)14-25(32)11-20/h6-11,13-14,27-28,33,37H,12,15-17H2,1-5H3,(H,34,36).

What are the key properties of N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 542.69 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11555696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).