3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid

C27H23F4N3O2 — CID 158528363

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C27H23F4N3O2/c1-33-14-32-19-12-17(11-18(26(19)33)27(35)36)21-24(30)22(28)20(23(29)25(21)31)16-7-5-6-15(10-16)13-34-8-3-2-4-9-34/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,35,36)
InChIKeyNNMPQPNMEIDJSP-UHFFFAOYSA-N
MW497.49 g/mol
LogP6.15
Rot. Bonds5

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid (PubChem CID 158528363) has the molecular formula C27H23F4N3O2 and a molecular weight of 497.49 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
PubChem CID158528363
Molecular FormulaC27H23F4N3O2
Molecular Weight497.49 g/mol
Exact Mass497.17
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C27H23F4N3O2/c1-33-14-32-19-12-17(11-18(26(19)33)27(35)36)21-24(30)22(28)20(23(29)25(21)31)16-7-5-6-15(10-16)13-34-8-3-2-4-9-34/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,35,36)
InChIKeyNNMPQPNMEIDJSP-UHFFFAOYSA-N
XLogP6.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
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-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid (CID 158528363) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid is Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21.
What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The InChIKey is NNMPQPNMEIDJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O2/c1-33-14-32-19-12-17(11-18(26(19)33)27(35)36)21-24(30)22(28)20(23(29)25(21)31)16-7-5-6-15(10-16)13-34-8-3-2-4-9-34/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,35,36).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid has a molecular weight of 497.49 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 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-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 158528363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).