2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide

C28H31Cl2F2N3O6 — CID 142585638

About 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 142585638) has the molecular formula C28H31Cl2F2N3O6 and a molecular weight of 614.47 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 142585638
• Molecular Formula: C28H31Cl2F2N3O6
• Molecular Weight: 614.47 g/mol
• Exact Mass: 613.16
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(NC1(CO)COC1)C2
• InChI: InChI=1S/C28H31Cl2F2N3O6/c29-19-3-1-17(9-21(19)31)40-12-24(37)34-26-5-7-28(8-6-26,23(11-26)33-27(14-36)15-39-16-27)35-25(38)13-41-18-2-4-20(30)22(32)10-18/h1-4,9-10,23,33,36H,5-8,11-16H2,(H,34,37)(H,35,38)
• InChIKey: DHIRCNKBBJYHKU-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.47
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide (CID 142585638) is 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(NC1(CO)COC1)C2.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is DHIRCNKBBJYHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F2N3O6/c29-19-3-1-17(9-21(19)31)40-12-24(37)34-26-5-7-28(8-6-26,23(11-26)33-27(14-36)15-39-16-27)35-25(38)13-41-18-2-4-20(30)22(32)10-18/h1-4,9-10,23,33,36H,5-8,11-16H2,(H,34,37)(H,35,38).

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 614.47 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 142585638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).