[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone

C29H26F5N3OS — CID 177142831

About [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone

[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone (PubChem CID 177142831) has the molecular formula C29H26F5N3OS and a molecular weight of 559.60 g/mol. Its IUPAC name is [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone
• PubChem CID: 177142831
• Molecular Formula: C29H26F5N3OS
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.17
• IUPAC Name: [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone
• SMILES: C/C=C(/c1csc(C(F)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)cc1C
• InChI: InChI=1S/C29H26F5N3OS/c1-3-21(20-15-25(39-16-20)29(32,33)34)22-9-8-19(14-17(22)2)27(38)36-12-10-18(11-13-36)26-35-23-6-4-5-7-24(23)37(26)28(30)31/h3-9,14-16,18,28H,10-13H2,1-2H3/b21-3-
• InChIKey: HNTZTUHFGOXNOO-OSSHXBFKSA-N
• XLogP: 8.29
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone?

The IUPAC name of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone (CID 177142831) is [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone.

What is the SMILES notation for [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone?

The canonical SMILES for [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone is C/C=C(/c1csc(C(F)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)cc1C.

What is the InChIKey of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone?

The InChIKey is HNTZTUHFGOXNOO-OSSHXBFKSA-N. The full InChI is InChI=1S/C29H26F5N3OS/c1-3-21(20-15-25(39-16-20)29(32,33)34)22-9-8-19(14-17(22)2)27(38)36-12-10-18(11-13-36)26-35-23-6-4-5-7-24(23)37(26)28(30)31/h3-9,14-16,18,28H,10-13H2,1-2H3/b21-3-.

What are the key properties of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone?

[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone has a molecular weight of 559.60 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone is sourced from PubChem (CID 177142831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).