[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate

C20H20F2N2O5 — CID 40656243

IUPAC[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)c2nc3ccccc3n2C(F)F)cc(OC)c1OC
InChIInChI=1S/C20H20F2N2O5/c1-11(18-23-13-7-5-6-8-14(13)24(18)20(21)22)29-19(25)12-9-15(26-2)17(28-4)16(10-12)27-3/h5-11,20H,1-4H3/t11-/m1/s1
InChIKeyAMVAWHQCCCQWQU-LLVKDONJSA-N
MW406.39 g/mol
LogP4.38
Rot. Bonds7

About [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate

[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 40656243) has the molecular formula C20H20F2N2O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
PubChem CID40656243
Molecular FormulaC20H20F2N2O5
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)c2nc3ccccc3n2C(F)F)cc(OC)c1OC
InChIInChI=1S/C20H20F2N2O5/c1-11(18-23-13-7-5-6-8-14(13)24(18)20(21)22)29-19(25)12-9-15(26-2)17(28-4)16(10-12)27-3/h5-11,20H,1-4H3/t11-/m1/s1
InChIKeyAMVAWHQCCCQWQU-LLVKDONJSA-N
XLogP4.38
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55369561
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylindole-3-carboxylate
CID 51110128
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate
CID 55621925
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
CID 166323021
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1H-indazole-5-carboxylate
CID 71898644
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 56808392
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 55773756

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate (CID 40656243) is [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)c2nc3ccccc3n2C(F)F)cc(OC)c1OC.
What is the InChIKey of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is AMVAWHQCCCQWQU-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20F2N2O5/c1-11(18-23-13-7-5-6-8-14(13)24(18)20(21)22)29-19(25)12-9-15(26-2)17(28-4)16(10-12)27-3/h5-11,20H,1-4H3/t11-/m1/s1.
What are the key properties of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate?
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 406.39 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 40656243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).