N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide

C20H23ClFN3O3 — CID 138632171

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide (PubChem CID 138632171) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide
• PubChem CID: 138632171
• Molecular Formula: C20H23ClFN3O3
• Molecular Weight: 407.87 g/mol
• Exact Mass: 407.14
• IUPAC Name: N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)CC3C=CCNC3)(C1)C2
• InChI: InChI=1S/C20H23ClFN3O3/c21-15-4-3-14(7-16(15)22)28-9-18(27)25-20-10-19(11-20,12-20)24-17(26)6-13-2-1-5-23-8-13/h1-4,7,13,23H,5-6,8-12H2,(H,24,26)(H,25,27)
• InChIKey: RFTXKELGZDEWFH-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.87
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide?

The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide (CID 138632171) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide.

What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide?

The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)CC3C=CCNC3)(C1)C2.

What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide?

The InChIKey is RFTXKELGZDEWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c21-15-4-3-14(7-16(15)22)28-9-18(27)25-20-10-19(11-20,12-20)24-17(26)6-13-2-1-5-23-8-13/h1-4,7,13,23H,5-6,8-12H2,(H,24,26)(H,25,27).

What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide?

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide has a molecular weight of 407.87 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide is sourced from PubChem (CID 138632171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).