5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

C27H21ClF3N3O6 — CID 68659523

IUPAC5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N5CCCC5=O)cc4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H20ClN3O4.C2HF3O2/c1-14-4-9-17(11-18(14)24(31)32)33-25-27-21-12-19(20(26)13-22(21)28-25)15-5-7-16(8-6-15)29-10-2-3-23(29)30;3-2(4,5)1(6)7/h4-9,11-13H,2-3,10H2,1H3,(H,27,28)(H,31,32);(H,6,7)
InChIKeyMTBCJESFVLKVKQ-UHFFFAOYSA-N
MW575.93 g/mol
LogP4.53
Rot. Bonds5

About 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659523) has the molecular formula C27H21ClF3N3O6 and a molecular weight of 575.93 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
PubChem CID68659523
Molecular FormulaC27H21ClF3N3O6
Molecular Weight575.93 g/mol
Exact Mass575.11
IUPAC Name5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N5CCCC5=O)cc4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H20ClN3O4.C2HF3O2/c1-14-4-9-17(11-18(14)24(31)32)33-25-27-21-12-19(20(26)13-22(21)28-25)15-5-7-16(8-6-15)29-10-2-3-23(29)30;3-2(4,5)1(6)7/h4-9,11-13H,2-3,10H2,1H3,(H,27,28)(H,31,32);(H,6,7)
InChIKeyMTBCJESFVLKVKQ-UHFFFAOYSA-N
XLogP4.53
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.93
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate
CID 72946741
2-chloro-5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 137640245
2-chloro-5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 137649820
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044595
methyl N-[6-[2-[(2-chlorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 68813275

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659523) is 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is Cc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N5CCCC5=O)cc4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The InChIKey is MTBCJESFVLKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4.C2HF3O2/c1-14-4-9-17(11-18(14)24(31)32)33-25-27-21-12-19(20(26)13-22(21)28-25)15-5-7-16(8-6-15)29-10-2-3-23(29)30;3-2(4,5)1(6)7/h4-9,11-13H,2-3,10H2,1H3,(H,27,28)(H,31,32);(H,6,7).
What are the key properties of 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 575.93 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).