4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid

C21H14F3N3O3 — CID 145066753

IUPAC4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)[nH]c3c2)cc1
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)30-16-8-6-15(7-9-16)25-20-26-17-10-5-14(11-18(17)27-20)12-1-3-13(4-2-12)19(28)29/h1-11H,(H,28,29)(H2,25,26,27)
InChIKeyOXCBSUDWEUSNRA-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.57
Rot. Bonds5

About 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid

4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid (PubChem CID 145066753) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
PubChem CID145066753
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)[nH]c3c2)cc1
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)30-16-8-6-15(7-9-16)25-20-26-17-10-5-14(11-18(17)27-20)12-1-3-13(4-2-12)19(28)29/h1-11H,(H,28,29)(H2,25,26,27)
InChIKeyOXCBSUDWEUSNRA-UHFFFAOYSA-N
XLogP5.57
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426
N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
CID 144901772
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
methyl 4-[[6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]amino]benzoate
CID 82563265
4-hydroxy-2-[4-(trifluoromethoxy)anilino]-1H-pyrimidin-6-one
CID 139976239
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid (CID 145066753) is 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)[nH]c3c2)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid?
The InChIKey is OXCBSUDWEUSNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c22-21(23,24)30-16-8-6-15(7-9-16)25-20-26-17-10-5-14(11-18(17)27-20)12-1-3-13(4-2-12)19(28)29/h1-11H,(H,28,29)(H2,25,26,27).
What are the key properties of 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid?
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid has a molecular weight of 413.36 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 145066753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).