cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C28H28F3N7O — CID 160794835

About cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 160794835) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 160794835
• Molecular Formula: C28H28F3N7O
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• SMILES: O=C(C1CCC1)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccnc(C(F)(F)F)n5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C28H28F3N7O/c29-28(30,31)27-33-9-7-22(36-27)20-4-5-23-24(15-20)35-25(34-23)16-21-14-18(6-8-32-21)17-37-10-12-38(13-11-37)26(39)19-2-1-3-19/h4-9,14-15,19H,1-3,10-13,16-17H2,(H,34,35)
• InChIKey: SCHOOAYLLDQDIW-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 160794835) is cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(C1CCC1)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccnc(C(F)(F)F)n5)cc4[nH]3)c2)CC1.

What is the InChIKey of cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

The InChIKey is SCHOOAYLLDQDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c29-28(30,31)27-33-9-7-22(36-27)20-4-5-23-24(15-20)35-25(34-23)16-21-14-18(6-8-32-21)17-37-10-12-38(13-11-37)26(39)19-2-1-3-19/h4-9,14-15,19H,1-3,10-13,16-17H2,(H,34,35).

What are the key properties of cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 535.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 160794835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).