2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 161249021) has the molecular formula C81H37F23N8O9S and a molecular weight of 1735.25 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name	2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID	161249021
Molecular Formula	C81H37F23N8O9S
Molecular Weight	1735.25 g/mol
Exact Mass	1734.20
IUPAC Name	2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILES	Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cc(F)cc(F)c4)c(F)c3F)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(F)c(F)c4)c(F)c3F)[nH]c2c1.O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccc(OC(F)(F)F)c4)c(F)c3F)nc12.O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)nc12
InChI	InChI=1S/C21H9F7N2O3.2C21H10F6N2O2.C18H8F4N2O2S/c22-14-12(8-3-1-4-9(7-8)33-21(26,27)28)15(23)17(25)13(16(14)24)19-29-11-6-2-5-10(20(31)32)18(11)30-19;1-7-2-11(21(30)31)19-12(3-7)28-20(29-19)14-17(26)15(24)13(16(25)18(14)27)8-4-9(22)6-10(23)5-8;1-7-4-9(21(30)31)19-12(5-7)28-20(29-19)14-17(26)15(24)13(16(25)18(14)27)8-2-3-10(22)11(23)6-8;19-12-10(7-4-5-27-6-7)13(20)15(22)11(14(12)21)17-23-9-3-1-2-8(18(25)26)16(9)24-17/h1-7H,(H,29,30)(H,31,32);2*2-6H,1H3,(H,28,29)(H,30,31);1-6H,(H,23,24)(H,25,26)
InChIKey	VBAFCQSNIRXVAN-UHFFFAOYSA-N
XLogP	22.74
TPSA	273.15 Å²
H-Bond Donors	8
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.25
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The IUPAC name of 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 161249021) is 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The canonical SMILES for 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cc(F)cc(F)c4)c(F)c3F)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(F)c(F)c4)c(F)c3F)[nH]c2c1.O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccc(OC(F)(F)F)c4)c(F)c3F)nc12.O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)nc12.

What is the InChIKey of 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The InChIKey is VBAFCQSNIRXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F7N2O3.2C21H10F6N2O2.C18H8F4N2O2S/c22-14-12(8-3-1-4-9(7-8)33-21(26,27)28)15(23)17(25)13(16(14)24)19-29-11-6-2-5-10(20(31)32)18(11)30-19;1-7-2-11(21(30)31)19-12(3-7)28-20(29-19)14-17(26)15(24)13(16(25)18(14)27)8-4-9(22)6-10(23)5-8;1-7-4-9(21(30)31)19-12(5-7)28-20(29-19)14-17(26)15(24)13(16(25)18(14)27)8-2-3-10(22)11(23)6-8;19-12-10(7-4-5-27-6-7)13(20)15(22)11(14(12)21)17-23-9-3-1-2-8(18(25)26)16(9)24-17/h1-7H,(H,29,30)(H,31,32);2*2-6H,1H3,(H,28,29)(H,30,31);1-6H,(H,23,24)(H,25,26).

What are the key properties of 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

Where does this data come from?

All data for 2-[4-(3,4-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,5-difluorophenyl)-2,3,5,6-tetrafluorophenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 161249021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).