6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C27H21F6N3O2 — CID 146525450

About 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 146525450) has the molecular formula C27H21F6N3O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
• PubChem CID: 146525450
• Molecular Formula: C27H21F6N3O2
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.15
• IUPAC Name: 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
• SMILES: Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC(F)(F)C5)cc4)c(F)c3F)cc2[nH]1
• InChI: InChI=1S/C27H21F6N3O2/c1-13-34-18-10-16(9-17(26(37)38)25(18)35-13)20-23(30)21(28)19(22(29)24(20)31)15-5-3-14(4-6-15)11-36-8-2-7-27(32,33)12-36/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,34,35)(H,37,38)
• InChIKey: QJCCYGXHWOBKES-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

The IUPAC name of 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 146525450) is 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

What is the SMILES notation for 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

The canonical SMILES for 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC(F)(F)C5)cc4)c(F)c3F)cc2[nH]1.

What is the InChIKey of 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

The InChIKey is QJCCYGXHWOBKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O2/c1-13-34-18-10-16(9-17(26(37)38)25(18)35-13)20-23(30)21(28)19(22(29)24(20)31)15-5-3-14(4-6-15)11-36-8-2-7-27(32,33)12-36/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,34,35)(H,37,38).

What are the key properties of 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 533.47 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146525450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).