[4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate

C42H55FN4O4 — CID 163649467

About [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate

[4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate (PubChem CID 163649467) has the molecular formula C42H55FN4O4 and a molecular weight of 698.92 g/mol. Its IUPAC name is [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate
• PubChem CID: 163649467
• Molecular Formula: C42H55FN4O4
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.42
• IUPAC Name: [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate
• SMILES: CCC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3ccc(F)c(-c4cnn(C(C)C)c4)c3)CC2)C1
• InChI: InChI=1S/C42H55FN4O4/c1-6-30-24-45(25-30)40(49)51-35-11-7-31(8-12-35)39(48)46(34-10-13-37(43)36(22-34)32-23-44-47(26-32)28(2)3)27-41-15-18-42(19-16-41,20-17-41)33-9-14-38(50-5)29(4)21-33/h9-10,13-14,21-23,26,28,30-31,35H,6-8,11-12,15-20,24-25,27H2,1-5H3
• InChIKey: KQCSUQFKPMSDSQ-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate?

The IUPAC name of [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate (CID 163649467) is [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate?

The canonical SMILES for [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate is CCC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3ccc(F)c(-c4cnn(C(C)C)c4)c3)CC2)C1.

What is the InChIKey of [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate?

The InChIKey is KQCSUQFKPMSDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FN4O4/c1-6-30-24-45(25-30)40(49)51-35-11-7-31(8-12-35)39(48)46(34-10-13-37(43)36(22-34)32-23-44-47(26-32)28(2)3)27-41-15-18-42(19-16-41,20-17-41)33-9-14-38(50-5)29(4)21-33/h9-10,13-14,21-23,26,28,30-31,35H,6-8,11-12,15-20,24-25,27H2,1-5H3.

What are the key properties of [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate?

[4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate has a molecular weight of 698.92 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-1-carboxylate is sourced from PubChem (CID 163649467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).