4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

C72H79Cl3F9N9O10 — CID 162295121

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 162295121) has the molecular formula C72H79Cl3F9N9O10 and a molecular weight of 1507.82 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 162295121
• Molecular Formula: C72H79Cl3F9N9O10
• Molecular Weight: 1507.82 g/mol
• Exact Mass: 1505.49
• IUPAC Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: C=NC(=CO)CNC(=O)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C.C[C@@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(F)(F)F)cn1)CC2.C[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/2C25H26ClF4N3O3.C22H27ClFN3O4/c2*1-15-11-23(33-21(34)14-36-18-4-5-19(26)20(27)10-18)6-8-24(15,9-7-23)22(35)32-13-17-3-2-16(12-31-17)25(28,29)30;1-14-10-21(27-19(29)13-31-16-3-4-17(23)18(24)9-16)5-7-22(14,8-6-21)20(30)26-11-15(12-28)25-2/h2*2-5,10,12,15H,6-9,11,13-14H2,1H3,(H,32,35)(H,33,34);3-4,9,12,14,28H,2,5-8,10-11,13H2,1H3,(H,26,30)(H,27,29)/t2*15-,23?,24?;/m10./s1
• InChIKey: IOFGXYOHCRWNBJ-BXSATPKBSA-N
• XLogP: 13.62
• TPSA: 260.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.82
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 162295121) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is C=NC(=CO)CNC(=O)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C.C[C@@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(F)(F)F)cn1)CC2.C[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(F)(F)F)cn1)CC2.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is IOFGXYOHCRWNBJ-BXSATPKBSA-N. The full InChI is InChI=1S/2C25H26ClF4N3O3.C22H27ClFN3O4/c2*1-15-11-23(33-21(34)14-36-18-4-5-19(26)20(27)10-18)6-8-24(15,9-7-23)22(35)32-13-17-3-2-16(12-31-17)25(28,29)30;1-14-10-21(27-19(29)13-31-16-3-4-17(23)18(24)9-16)5-7-22(14,8-6-21)20(30)26-11-15(12-28)25-2/h2*2-5,10,12,15H,6-9,11,13-14H2,1H3,(H,32,35)(H,33,34);3-4,9,12,14,28H,2,5-8,10-11,13H2,1H3,(H,26,30)(H,27,29)/t2*15-,23?,24?;/m10./s1.

What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 1507.82 g/mol, XLogP of 13.62, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-2-(methylideneamino)prop-2-enyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 162295121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).