[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone

C33H36FN5O — CID 123992614

About [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone

[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone (PubChem CID 123992614) has the molecular formula C33H36FN5O and a molecular weight of 537.68 g/mol. Its IUPAC name is [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone
• PubChem CID: 123992614
• Molecular Formula: C33H36FN5O
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.29
• IUPAC Name: [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone
• SMILES: O=C(c1cncn1Cc1ccccc1-c1ccc(F)cc1)N1CCC(CCC2CCCc3nccnc3C2)CC1
• InChI: InChI=1S/C33H36FN5O/c34-28-12-10-26(11-13-28)29-6-2-1-5-27(29)22-39-23-35-21-32(39)33(40)38-18-14-24(15-19-38)8-9-25-4-3-7-30-31(20-25)37-17-16-36-30/h1-2,5-6,10-13,16-17,21,23-25H,3-4,7-9,14-15,18-20,22H2
• InChIKey: LWXLUSROAPOJJK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone?

The IUPAC name of [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone (CID 123992614) is [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone is O=C(c1cncn1Cc1ccccc1-c1ccc(F)cc1)N1CCC(CCC2CCCc3nccnc3C2)CC1.

What is the InChIKey of [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone?

The InChIKey is LWXLUSROAPOJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O/c34-28-12-10-26(11-13-28)29-6-2-1-5-27(29)22-39-23-35-21-32(39)33(40)38-18-14-24(15-19-38)8-9-25-4-3-7-30-31(20-25)37-17-16-36-30/h1-2,5-6,10-13,16-17,21,23-25H,3-4,7-9,14-15,18-20,22H2.

What are the key properties of [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone?

[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone has a molecular weight of 537.68 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123992614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).