[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C39H48F3N5O5 — CID 162781173

About [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781173) has the molecular formula C39H48F3N5O5 and a molecular weight of 723.84 g/mol. Its IUPAC name is [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 162781173
• Molecular Formula: C39H48F3N5O5
• Molecular Weight: 723.84 g/mol
• Exact Mass: 723.36
• IUPAC Name: [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(Cc4c(-c5cnn(C(C)C(F)(F)F)c5)ccnc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1C
• InChI: InChI=1S/C39H48F3N5O5/c1-24-18-28(6-9-33(24)51-3)38-14-11-37(12-15-38,13-16-38)19-32-31(27-20-44-47(21-27)25(2)39(40,41)42)10-17-43-34(32)45-35(49)26-4-7-30(8-5-26)52-36(50)46-22-29(48)23-46/h6,9-10,17-18,20-21,25-26,29-30,48H,4-5,7-8,11-16,19,22-23H2,1-3H3,(H,43,45,49)
• InChIKey: ANPJOBOHKAFXJN-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.84
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781173) is [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(Cc4c(-c5cnn(C(C)C(F)(F)F)c5)ccnc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1C.

What is the InChIKey of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is ANPJOBOHKAFXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N5O5/c1-24-18-28(6-9-33(24)51-3)38-14-11-37(12-15-38,13-16-38)19-32-31(27-20-44-47(21-27)25(2)39(40,41)42)10-17-43-34(32)45-35(49)26-4-7-30(8-5-26)52-36(50)46-22-29(48)23-46/h6,9-10,17-18,20-21,25-26,29-30,48H,4-5,7-8,11-16,19,22-23H2,1-3H3,(H,43,45,49).

What are the key properties of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 723.84 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).