[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

C33H38FN5O2S — CID 56951322

About [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (PubChem CID 56951322) has the molecular formula C33H38FN5O2S and a molecular weight of 587.77 g/mol. Its IUPAC name is [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone.

Molecular Properties

• Compound Name: [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
• PubChem CID: 56951322
• Molecular Formula: C33H38FN5O2S
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.27
• IUPAC Name: [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
• SMILES: COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccc(F)cc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
• InChI: InChI=1S/C33H38FN5O2S/c1-41-26-7-3-23(4-8-26)33(12-2-13-33)37-25-6-9-27(28(20-25)22-11-18-42-21-22)31(40)38-14-16-39(17-15-38)32-35-29-10-5-24(34)19-30(29)36-32/h3-5,7-8,10-11,18-19,21,25,27-28,37H,2,6,9,12-17,20H2,1H3,(H,35,36)/t25-,27+,28-/m1/s1
• InChIKey: LPWVPNDDNXQLEM-FPNNDXFKSA-N
• XLogP: 6.04
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?

The IUPAC name of [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (CID 56951322) is [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone.

What is the SMILES notation for [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?

The canonical SMILES for [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone is COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccc(F)cc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1.

What is the InChIKey of [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?

The InChIKey is LPWVPNDDNXQLEM-FPNNDXFKSA-N. The full InChI is InChI=1S/C33H38FN5O2S/c1-41-26-7-3-23(4-8-26)33(12-2-13-33)37-25-6-9-27(28(20-25)22-11-18-42-21-22)31(40)38-14-16-39(17-15-38)32-35-29-10-5-24(34)19-30(29)36-32/h3-5,7-8,10-11,18-19,21,25,27-28,37H,2,6,9,12-17,20H2,1H3,(H,35,36)/t25-,27+,28-/m1/s1.

What are the key properties of [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?

[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone has a molecular weight of 587.77 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone is sourced from PubChem (CID 56951322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).