2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H17F2N3O4 — CID 16625318

IUPAC2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C18H17F2N3O4/c1-9-14(16(24)26-3)10(2)21-15(9)17(25)27-8-13-22-11-6-4-5-7-12(11)23(13)18(19)20/h4-7,18,21H,8H2,1-3H3
InChIKeyRHXHGFAQSHMAHW-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.52
Rot. Bonds5

About 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16625318) has the molecular formula C18H17F2N3O4 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16625318
Molecular FormulaC18H17F2N3O4
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C18H17F2N3O4/c1-9-14(16(24)26-3)10(2)21-15(9)17(25)27-8-13-22-11-6-4-5-7-12(11)23(13)18(19)20/h4-7,18,21H,8H2,1-3H3
InChIKeyRHXHGFAQSHMAHW-UHFFFAOYSA-N
XLogP3.52
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-methyl 2-O-[(3-methylquinoxalin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 47004102
ethyl 5-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24524485
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16624884
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-methylpyrazole-4-carboxylate
CID 16625572
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16610074
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-chloro-2-methoxybenzoate
CID 16624269
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 16624713
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
CID 33246091
2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55320779
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16624802
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 18271109

Frequently Asked Questions

What is the IUPAC name of 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16625318) is 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCc2nc3ccccc3n2C(F)F)c1C.
What is the InChIKey of 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RHXHGFAQSHMAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4/c1-9-14(16(24)26-3)10(2)21-15(9)17(25)27-8-13-22-11-6-4-5-7-12(11)23(13)18(19)20/h4-7,18,21H,8H2,1-3H3.
What are the key properties of 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 377.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16625318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).