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

C23H17F4N3O2 — CID 157098174

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1
InChIInChI=1S/C23H17F4N3O2/c1-28-9-11-4-3-5-12(6-11)16-18(24)20(26)17(21(27)19(16)25)13-7-14(23(31)32)22-15(8-13)29-10-30(22)2/h3-8,10,28H,9H2,1-2H3,(H,31,32)
InChIKeyZTXNCHFPGMVXSV-UHFFFAOYSA-N
MW443.40 g/mol
LogP4.88
Rot. Bonds5

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

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid (PubChem CID 157098174) has the molecular formula C23H17F4N3O2 and a molecular weight of 443.40 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
PubChem CID157098174
Molecular FormulaC23H17F4N3O2
Molecular Weight443.40 g/mol
Exact Mass443.13
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1
InChIInChI=1S/C23H17F4N3O2/c1-28-9-11-4-3-5-12(6-11)16-18(24)20(26)17(21(27)19(16)25)13-7-14(23(31)32)22-15(8-13)29-10-30(22)2/h3-8,10,28H,9H2,1-2H3,(H,31,32)
InChIKeyZTXNCHFPGMVXSV-UHFFFAOYSA-N
XLogP4.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid (CID 157098174) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid is CNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.
What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The InChIKey is ZTXNCHFPGMVXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O2/c1-28-9-11-4-3-5-12(6-11)16-18(24)20(26)17(21(27)19(16)25)13-7-14(23(31)32)22-15(8-13)29-10-30(22)2/h3-8,10,28H,9H2,1-2H3,(H,31,32).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid has a molecular weight of 443.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 157098174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).