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

C26H21F4N3O2 — CID 146525365

IUPAC2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC5)cc4)c(F)c3F)cc2[nH]1
InChIInChI=1S/C26H21F4N3O2/c1-13-31-18-11-16(10-17(26(34)35)25(18)32-13)20-23(29)21(27)19(22(28)24(20)30)15-6-4-14(5-7-15)12-33-8-2-3-9-33/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,31,32)(H,34,35)
InChIKeyZDFNHPOTCYDHEA-UHFFFAOYSA-N
MW483.47 g/mol
LogP6.06
Rot. Bonds5

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

2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 146525365) has the molecular formula C26H21F4N3O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID146525365
Molecular FormulaC26H21F4N3O2
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Name2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC5)cc4)c(F)c3F)cc2[nH]1
InChIInChI=1S/C26H21F4N3O2/c1-13-31-18-11-16(10-17(26(34)35)25(18)32-13)20-23(29)21(27)19(22(28)24(20)30)15-6-4-14(5-7-15)12-33-8-2-3-9-33/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,31,32)(H,34,35)
InChIKeyZDFNHPOTCYDHEA-UHFFFAOYSA-N
XLogP6.06
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 146525365) is 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC5)cc4)c(F)c3F)cc2[nH]1.
What is the InChIKey of 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ZDFNHPOTCYDHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O2/c1-13-31-18-11-16(10-17(26(34)35)25(18)32-13)20-23(29)21(27)19(22(28)24(20)30)15-6-4-14(5-7-15)12-33-8-2-3-9-33/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 483.47 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146525365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).