(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide

C25H24Cl2F2N2O5 — CID 142586043

About (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide (PubChem CID 142586043) has the molecular formula C25H24Cl2F2N2O5 and a molecular weight of 541.38 g/mol. Its IUPAC name is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 142586043
• Molecular Formula: C25H24Cl2F2N2O5
• Molecular Weight: 541.38 g/mol
• Exact Mass: 540.10
• IUPAC Name: (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCC(=O)c3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2
• InChI: InChI=1S/C25H24Cl2F2N2O5/c26-16-3-1-14(9-18(16)28)20(32)12-30-23(35)25-7-5-24(6-8-25,11-21(25)33)31-22(34)13-36-15-2-4-17(27)19(29)10-15/h1-4,9-10,21,33H,5-8,11-13H2,(H,30,35)(H,31,34)/t21-,24?,25?/m0/s1
• InChIKey: MEMJSPUGISZVSN-ANYOXOOPSA-N
• XLogP: 3.83
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.38
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide (CID 142586043) is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCC(=O)c3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2.

What is the InChIKey of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is MEMJSPUGISZVSN-ANYOXOOPSA-N. The full InChI is InChI=1S/C25H24Cl2F2N2O5/c26-16-3-1-14(9-18(16)28)20(32)12-30-23(35)25-7-5-24(6-8-25,11-21(25)33)31-22(34)13-36-15-2-4-17(27)19(29)10-15/h1-4,9-10,21,33H,5-8,11-13H2,(H,30,35)(H,31,34)/t21-,24?,25?/m0/s1.

What are the key properties of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 541.38 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 142586043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).