N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C29H32F2N4O3S — CID 21086556

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 21086556) has the molecular formula C29H32F2N4O3S and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 21086556
• Molecular Formula: C29H32F2N4O3S
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)CSc2nc3ccc(OC)cc3[nH]2)c1
• InChI: InChI=1S/C29H32F2N4O3S/c1-3-18-5-4-6-19(9-18)15-32-16-27(36)26(12-20-10-21(30)13-22(31)11-20)33-28(37)17-39-29-34-24-8-7-23(38-2)14-25(24)35-29/h4-11,13-14,26-27,32,36H,3,12,15-17H2,1-2H3,(H,33,37)(H,34,35)
• InChIKey: WEOYDPBMBHLTNN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 21086556) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)CSc2nc3ccc(OC)cc3[nH]2)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The InChIKey is WEOYDPBMBHLTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O3S/c1-3-18-5-4-6-19(9-18)15-32-16-27(36)26(12-20-10-21(30)13-22(31)11-20)33-28(37)17-39-29-34-24-8-7-23(38-2)14-25(24)35-29/h4-11,13-14,26-27,32,36H,3,12,15-17H2,1-2H3,(H,33,37)(H,34,35).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 554.66 g/mol, XLogP of 4.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 21086556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).