[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol

C21H16BrF3N4O3 — CID 21037199

IUPAC[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol
SMILESCn1c(Nc2ccc(Br)cc2OC(F)(F)F)nc2cc(Oc3ccnc(CO)c3)ccc21
InChIInChI=1S/C21H16BrF3N4O3/c1-29-18-5-3-14(31-15-6-7-26-13(9-15)11-30)10-17(18)28-20(29)27-16-4-2-12(22)8-19(16)32-21(23,24)25/h2-10,30H,11H2,1H3,(H,27,28)
InChIKeyDETIBBQRZTWZOT-UHFFFAOYSA-N
MW509.28 g/mol
LogP5.66
Rot. Bonds6

About [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol

[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol (PubChem CID 21037199) has the molecular formula C21H16BrF3N4O3 and a molecular weight of 509.28 g/mol. Its IUPAC name is [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol
PubChem CID21037199
Molecular FormulaC21H16BrF3N4O3
Molecular Weight509.28 g/mol
Exact Mass508.04
IUPAC Name[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol
SMILESCn1c(Nc2ccc(Br)cc2OC(F)(F)F)nc2cc(Oc3ccnc(CO)c3)ccc21
InChIInChI=1S/C21H16BrF3N4O3/c1-29-18-5-3-14(31-15-6-7-26-13(9-15)11-30)10-17(18)28-20(29)27-16-4-2-12(22)8-19(16)32-21(23,24)25/h2-10,30H,11H2,1H3,(H,27,28)
InChIKeyDETIBBQRZTWZOT-UHFFFAOYSA-N
XLogP5.66
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.28
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-[1-methyl-2-[2-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040616
N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
CID 21037353
4-[2-(2,4-dibromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041058
methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
CID 21037312
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 90819101
1-[4-[2-(3,5-dimethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158627942
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylimidazol-2-amine
CID 106583296
1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one
CID 159619336
1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one
CID 152815154
2-[4-[2-(4-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 22041271
2-amino-N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790226
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
The IUPAC name of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol (CID 21037199) is [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol.
What is the SMILES notation for [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
The canonical SMILES for [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol is Cn1c(Nc2ccc(Br)cc2OC(F)(F)F)nc2cc(Oc3ccnc(CO)c3)ccc21.
What is the InChIKey of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
The InChIKey is DETIBBQRZTWZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O3/c1-29-18-5-3-14(31-15-6-7-26-13(9-15)11-30)10-17(18)28-20(29)27-16-4-2-12(22)8-19(16)32-21(23,24)25/h2-10,30H,11H2,1H3,(H,27,28).
What are the key properties of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol has a molecular weight of 509.28 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol is sourced from PubChem (CID 21037199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).