4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C25H29ClFN3O5S — CID 158215653

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 158215653) has the molecular formula C25H29ClFN3O5S and a molecular weight of 538.04 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 158215653
• Molecular Formula: C25H29ClFN3O5S
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.15
• IUPAC Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(S(C)(=O)=O)cn1)CC2
• InChI: InChI=1S/C25H29ClFN3O5S/c1-16-12-24(30-22(31)15-35-18-4-6-20(26)21(27)11-18)7-9-25(16,10-8-24)23(32)29-13-17-3-5-19(14-28-17)36(2,33)34/h3-6,11,14,16H,7-10,12-13,15H2,1-2H3,(H,29,32)(H,30,31)
• InChIKey: MVKJMGRKRJULSJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 158215653) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(S(C)(=O)=O)cn1)CC2.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is MVKJMGRKRJULSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O5S/c1-16-12-24(30-22(31)15-35-18-4-6-20(26)21(27)11-18)7-9-25(16,10-8-24)23(32)29-13-17-3-5-19(14-28-17)36(2,33)34/h3-6,11,14,16H,7-10,12-13,15H2,1-2H3,(H,29,32)(H,30,31).

What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 538.04 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 158215653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).