(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

C26H27ClF4N2O4 — CID 155092504

About (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 155092504) has the molecular formula C26H27ClF4N2O4 and a molecular weight of 542.96 g/mol. Its IUPAC name is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 155092504
• Molecular Formula: C26H27ClF4N2O4
• Molecular Weight: 542.96 g/mol
• Exact Mass: 542.16
• IUPAC Name: (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C[C@@H]2O
• InChI: InChI=1S/C26H27ClF4N2O4/c1-33(14-16-2-4-17(5-3-16)26(29,30)31)23(36)25-10-8-24(9-11-25,13-21(25)34)32-22(35)15-37-18-6-7-19(27)20(28)12-18/h2-7,12,21,34H,8-11,13-15H2,1H3,(H,32,35)/t21-,24?,25?/m0/s1
• InChIKey: RIBUPNJRWINSBZ-ANYOXOOPSA-N
• XLogP: 4.72
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.96
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 155092504) is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C[C@@H]2O.

What is the InChIKey of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is RIBUPNJRWINSBZ-ANYOXOOPSA-N. The full InChI is InChI=1S/C26H27ClF4N2O4/c1-33(14-16-2-4-17(5-3-16)26(29,30)31)23(36)25-10-8-24(9-11-25,13-21(25)34)32-22(35)15-37-18-6-7-19(27)20(28)12-18/h2-7,12,21,34H,8-11,13-15H2,1H3,(H,32,35)/t21-,24?,25?/m0/s1.

What are the key properties of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 542.96 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 155092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).