N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

C22H25ClF4N2O6 — CID 155262052

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (PubChem CID 155262052) has the molecular formula C22H25ClF4N2O6 and a molecular weight of 524.90 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
• PubChem CID: 155262052
• Molecular Formula: C22H25ClF4N2O6
• Molecular Weight: 524.90 g/mol
• Exact Mass: 524.13
• IUPAC Name: N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
• SMILES: O=C(COC1CC(OC(F)(F)F)C1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)[C@@H](O)C2
• InChI: InChI=1S/C22H25ClF4N2O6/c23-15-2-1-12(7-16(15)24)33-10-19(32)29-21-4-3-20(11-21,8-17(21)30)28-18(31)9-34-13-5-14(6-13)35-22(25,26)27/h1-2,7,13-14,17,30H,3-6,8-11H2,(H,28,31)(H,29,32)/t13?,14?,17-,20?,21?/m0/s1
• InChIKey: VMMZSSYYBLGEJW-BCEAJOGZSA-N
• XLogP: 2.60
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.90
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (CID 155262052) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.

What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is O=C(COC1CC(OC(F)(F)F)C1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)[C@@H](O)C2.

What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

The InChIKey is VMMZSSYYBLGEJW-BCEAJOGZSA-N. The full InChI is InChI=1S/C22H25ClF4N2O6/c23-15-2-1-12(7-16(15)24)33-10-19(32)29-21-4-3-20(11-21,8-17(21)30)28-18(31)9-34-13-5-14(6-13)35-22(25,26)27/h1-2,7,13-14,17,30H,3-6,8-11H2,(H,28,31)(H,29,32)/t13?,14?,17-,20?,21?/m0/s1.

What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide has a molecular weight of 524.90 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is sourced from PubChem (CID 155262052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).