2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide

C23H20Cl2F2N2O6 — CID 155302975

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide (PubChem CID 155302975) has the molecular formula C23H20Cl2F2N2O6 and a molecular weight of 529.32 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
• PubChem CID: 155302975
• Molecular Formula: C23H20Cl2F2N2O6
• Molecular Weight: 529.32 g/mol
• Exact Mass: 528.07
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC1=C2CC(NC(=O)COc3ccc(Cl)c(F)c3)(C[C@@H]1O)[C@@H]2O
• InChI: InChI=1S/C23H20Cl2F2N2O6/c24-14-3-1-11(5-16(14)26)34-9-19(31)28-21-13-7-23(22(13)33,8-18(21)30)29-20(32)10-35-12-2-4-15(25)17(27)6-12/h1-6,18,22,30,33H,7-10H2,(H,28,31)(H,29,32)/t18-,22+,23?/m0/s1
• InChIKey: WAHYIVBYWYLQLF-FQCMXHLOSA-N
• XLogP: 2.48
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.32
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide (CID 155302975) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC1=C2CC(NC(=O)COc3ccc(Cl)c(F)c3)(C[C@@H]1O)[C@@H]2O.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

The InChIKey is WAHYIVBYWYLQLF-FQCMXHLOSA-N. The full InChI is InChI=1S/C23H20Cl2F2N2O6/c24-14-3-1-11(5-16(14)26)34-9-19(31)28-21-13-7-23(22(13)33,8-18(21)30)29-20(32)10-35-12-2-4-15(25)17(27)6-12/h1-6,18,22,30,33H,7-10H2,(H,28,31)(H,29,32)/t18-,22+,23?/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide has a molecular weight of 529.32 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide is sourced from PubChem (CID 155302975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).