4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde

C21H15F3N4O2 — CID 91351416

IUPAC4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(C=O)c3)ccc21
InChIInChI=1S/C21H15F3N4O2/c1-28-19-7-6-16(30-17-8-9-25-15(10-17)12-29)11-18(19)27-20(28)26-14-4-2-13(3-5-14)21(22,23)24/h2-12H,1H3,(H,26,27)
InChIKeyIEFPLYCVLMJULE-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.34
Rot. Bonds5

About 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde

4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde (PubChem CID 91351416) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
PubChem CID91351416
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(C=O)c3)ccc21
InChIInChI=1S/C21H15F3N4O2/c1-28-19-7-6-16(30-17-8-9-25-15(10-17)12-29)11-18(19)27-20(28)26-14-4-2-13(3-5-14)21(22,23)24/h2-12H,1H3,(H,26,27)
InChIKeyIEFPLYCVLMJULE-UHFFFAOYSA-N
XLogP5.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
4-[2-(2,3-dihydro-1H-inden-5-ylamino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 90769463
2-[[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]amino]acetamide
CID 69035653
4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 91490598
N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
CID 59790124
1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;sulfuric acid
CID 24788799
(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine
CID 172943168
tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate
CID 21037368
4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 143028784
1-methyl-5-[[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 89425070
5-[(2-amino-4-pyridinyl)oxy]-N-(4-chlorophenyl)-1-methylbenzimidazol-2-amine
CID 69290969
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxypyridine-2-carbonitrile
CID 70839088

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
The IUPAC name of 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde (CID 91351416) is 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde.
What is the SMILES notation for 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
The canonical SMILES for 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde is Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(C=O)c3)ccc21.
What is the InChIKey of 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
The InChIKey is IEFPLYCVLMJULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-28-19-7-6-16(30-17-8-9-25-15(10-17)12-29)11-18(19)27-20(28)26-14-4-2-13(3-5-14)21(22,23)24/h2-12H,1H3,(H,26,27).
What are the key properties of 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde has a molecular weight of 412.37 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde is sourced from PubChem (CID 91351416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).