N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide

C26H26F6N2O5 — CID 154698971

About N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide

N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 154698971) has the molecular formula C26H26F6N2O5 and a molecular weight of 560.49 g/mol. Its IUPAC name is N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
• PubChem CID: 154698971
• Molecular Formula: C26H26F6N2O5
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.17
• IUPAC Name: N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C(F)(F)F)cc1)NC12CCC(NC(=O)COc3ccc(C(F)(F)F)cc3)(CC1)[C@H](O)C2
• InChI: InChI=1S/C26H26F6N2O5/c27-25(28,29)16-1-5-18(6-2-16)38-14-21(36)33-23-9-11-24(12-10-23,20(35)13-23)34-22(37)15-39-19-7-3-17(4-8-19)26(30,31)32/h1-8,20,35H,9-15H2,(H,33,36)(H,34,37)/t20-,23?,24?/m1/s1
• InChIKey: WLGMZPCJQAXVEC-QUVATAORSA-N
• XLogP: 4.23
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?

The IUPAC name of N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide (CID 154698971) is N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide.

What is the SMILES notation for N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?

The canonical SMILES for N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide is O=C(COc1ccc(C(F)(F)F)cc1)NC12CCC(NC(=O)COc3ccc(C(F)(F)F)cc3)(CC1)[C@H](O)C2.

What is the InChIKey of N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?

The InChIKey is WLGMZPCJQAXVEC-QUVATAORSA-N. The full InChI is InChI=1S/C26H26F6N2O5/c27-25(28,29)16-1-5-18(6-2-16)38-14-21(36)33-23-9-11-24(12-10-23,20(35)13-23)34-22(37)15-39-19-7-3-17(4-8-19)26(30,31)32/h1-8,20,35H,9-15H2,(H,33,36)(H,34,37)/t20-,23?,24?/m1/s1.

What are the key properties of N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?

N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 560.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 154698971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).