6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid

C27H23F4N3O2 — CID 46947571

IUPAC6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC1=CC(=C2C(=C1)NC(=N2)C3=C(C(=C(C(=C3F)F)C4=CC=C(C=C4)CN5CCCCC5)F)F)C(=O)O
InChIInChI=1S/C27H23F4N3O2/c1-14-11-17(27(35)36)25-18(12-14)32-26(33-25)20-23(30)21(28)19(22(29)24(20)31)16-7-5-15(6-8-16)13-34-9-3-2-4-10-34/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,32,33)(H,35,36)
InChIKeyRPMXVWJPJTZGEC-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.50
Rot. Bonds5

About 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid

6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid (PubChem CID 46947571) has the molecular formula C27H23F4N3O2 and a molecular weight of 497.50 g/mol. Its IUPAC name is 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid
PubChem CID46947571
Molecular FormulaC27H23F4N3O2
Molecular Weight497.50 g/mol
Exact Mass497.17
IUPAC Name6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC1=CC(=C2C(=C1)NC(=N2)C3=C(C(=C(C(=C3F)F)C4=CC=C(C=C4)CN5CCCCC5)F)F)C(=O)O
InChIInChI=1S/C27H23F4N3O2/c1-14-11-17(27(35)36)25-18(12-14)32-26(33-25)20-23(30)21(28)19(22(29)24(20)31)16-7-5-15(6-8-16)13-34-9-3-2-4-10-34/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,32,33)(H,35,36)
InChIKeyRPMXVWJPJTZGEC-UHFFFAOYSA-N
XLogP3.50
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity747

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid?
The IUPAC name of 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid (CID 46947571) is 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid?
The canonical SMILES for 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid is CC1=CC(=C2C(=C1)NC(=N2)C3=C(C(=C(C(=C3F)F)C4=CC=C(C=C4)CN5CCCCC5)F)F)C(=O)O.
What is the InChIKey of 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid?
The InChIKey is RPMXVWJPJTZGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O2/c1-14-11-17(27(35)36)25-18(12-14)32-26(33-25)20-23(30)21(28)19(22(29)24(20)31)16-7-5-15(6-8-16)13-34-9-3-2-4-10-34/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid?
6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid has a molecular weight of 497.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid is sourced from PubChem (CID 46947571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).