3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid

C26H21F4N3O3 — CID 158891668

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C26H21F4N3O3/c1-32-13-31-18-11-16(10-17(25(18)32)26(34)35)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33/h2-4,9-11,13H,5-8,12H2,1H3,(H,34,35)
InChIKeyZRHJYCAHRFSCOX-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.99
Rot. Bonds5

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid (PubChem CID 158891668) has the molecular formula C26H21F4N3O3 and a molecular weight of 499.46 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
PubChem CID158891668
Molecular FormulaC26H21F4N3O3
Molecular Weight499.46 g/mol
Exact Mass499.15
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C26H21F4N3O3/c1-32-13-31-18-11-16(10-17(25(18)32)26(34)35)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33/h2-4,9-11,13H,5-8,12H2,1H3,(H,34,35)
InChIKeyZRHJYCAHRFSCOX-UHFFFAOYSA-N
XLogP4.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid (CID 158891668) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid is Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21.
What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The InChIKey is ZRHJYCAHRFSCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3/c1-32-13-31-18-11-16(10-17(25(18)32)26(34)35)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33/h2-4,9-11,13H,5-8,12H2,1H3,(H,34,35).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid has a molecular weight of 499.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 158891668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).