N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide

C25H20F6N2O7 — CID 155302842

About N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide

N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 155302842) has the molecular formula C25H20F6N2O7 and a molecular weight of 574.43 g/mol. Its IUPAC name is N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
• PubChem CID: 155302842
• Molecular Formula: C25H20F6N2O7
• Molecular Weight: 574.43 g/mol
• Exact Mass: 574.12
• IUPAC Name: N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C(F)(F)F)c(F)c1)NC1=C2CC(NC(=O)COc3ccc4c(c3)OC(F)(F)O4)(C2)[C@@H](O)C1
• InChI: InChI=1S/C25H20F6N2O7/c26-16-5-13(1-3-15(16)24(27,28)29)37-10-21(35)32-17-7-20(34)23(8-12(17)9-23)33-22(36)11-38-14-2-4-18-19(6-14)40-25(30,31)39-18/h1-6,20,34H,7-11H2,(H,32,35)(H,33,36)/t20-/m0/s1
• InChIKey: RZIGETBFWWODEF-FQEVSTJZSA-N
• XLogP: 3.41
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

The IUPAC name of N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide (CID 155302842) is N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide.

What is the SMILES notation for N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

The canonical SMILES for N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide is O=C(COc1ccc(C(F)(F)F)c(F)c1)NC1=C2CC(NC(=O)COc3ccc4c(c3)OC(F)(F)O4)(C2)[C@@H](O)C1.

What is the InChIKey of N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

The InChIKey is RZIGETBFWWODEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20F6N2O7/c26-16-5-13(1-3-15(16)24(27,28)29)37-10-21(35)32-17-7-20(34)23(8-12(17)9-23)33-22(36)11-38-14-2-4-18-19(6-14)40-25(30,31)39-18/h1-6,20,34H,7-11H2,(H,32,35)(H,33,36)/t20-/m0/s1.

What are the key properties of N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 574.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 155302842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).