5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

C23H19ClF3N5O5 — CID 68659635

IUPAC5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2nc3cc(-c4cnc(N(C)C)[nH+]c4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H18ClN5O3.C2HF3O2/c1-11-4-5-13(6-14(11)19(28)29)30-21-25-17-7-15(16(22)8-18(17)26-21)12-9-23-20(24-10-12)27(2)3;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,25,26)(H,28,29);(H,6,7)
InChIKeyNAKUJYMVYIUKKG-UHFFFAOYSA-N
MW537.88 g/mol
LogP3.26
Rot. Bonds5

About 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659635) has the molecular formula C23H19ClF3N5O5 and a molecular weight of 537.88 g/mol. Its IUPAC name is 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
PubChem CID68659635
Molecular FormulaC23H19ClF3N5O5
Molecular Weight537.88 g/mol
Exact Mass537.10
IUPAC Name5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2nc3cc(-c4cnc(N(C)C)[nH+]c4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H18ClN5O3.C2HF3O2/c1-11-4-5-13(6-14(11)19(28)29)30-21-25-17-7-15(16(22)8-18(17)26-21)12-9-23-20(24-10-12)27(2)3;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,25,26)(H,28,29);(H,6,7)
InChIKeyNAKUJYMVYIUKKG-UHFFFAOYSA-N
XLogP3.26
TPSA145.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.88
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-((6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256693
5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 60171744
5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 118053829
5-((6-([1,1'-biphenyl]-4-yl)-5-chloro-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256689
5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267750
3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 68659463
5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903174
2-chloro-5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 137649820
5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide
CID 134263414
4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11431804
5-({6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)-1H-indol-5-yl]-1H-benzimidazol-2-yl}oxy)-2-methylbenzoic acid
CID 45256692
5-({6-chloro-5-[(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl}oxy)-2-methylbenzoic acid
CID 45256862

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659635) is 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is Cc1ccc(Oc2nc3cc(-c4cnc(N(C)C)[nH+]c4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The InChIKey is NAKUJYMVYIUKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3.C2HF3O2/c1-11-4-5-13(6-14(11)19(28)29)30-21-25-17-7-15(16(22)8-18(17)26-21)12-9-23-20(24-10-12)27(2)3;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,25,26)(H,28,29);(H,6,7).
What are the key properties of 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 537.88 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[2-(dimethylamino)pyrimidin-1-ium-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).