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

C29H34F2N2O3S — CID 11497409

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

N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 11497409) has the molecular formula C29H34F2N2O3S and a molecular weight of 528.67 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 11497409
• Molecular Formula: C29H34F2N2O3S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(-c2ccsc2C=O)ccc1CC(C)(C)C
• InChI: InChI=1S/C29H34F2N2O3S/c1-18(35)33-26(11-19-9-23(30)13-24(31)10-19)27(36)16-32-15-22-12-20(25-7-8-37-28(25)17-34)5-6-21(22)14-29(2,3)4/h5-10,12-13,17,26-27,32,36H,11,14-16H2,1-4H3,(H,33,35)
• InChIKey: SHWHXEVQDKPBGI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (CID 11497409) is N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(-c2ccsc2C=O)ccc1CC(C)(C)C.

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

The InChIKey is SHWHXEVQDKPBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O3S/c1-18(35)33-26(11-19-9-23(30)13-24(31)10-19)27(36)16-32-15-22-12-20(25-7-8-37-28(25)17-34)5-6-21(22)14-29(2,3)4/h5-10,12-13,17,26-27,32,36H,11,14-16H2,1-4H3,(H,33,35).

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

N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 528.67 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11497409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).