1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid

C20H19F3N2O5 — CID 164735103

IUPAC1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid
SMILESCC(n1c(=O)n(-c2cc(OC(F)F)ccc2F)c2ccc(C(=O)O)cc21)C(C)(C)O
InChIInChI=1S/C20H19F3N2O5/c1-10(20(2,3)29)24-16-8-11(17(26)27)4-7-14(16)25(19(24)28)15-9-12(30-18(22)23)5-6-13(15)21/h4-10,18,29H,1-3H3,(H,26,27)
InChIKeyJOTNBGPOKVFYMH-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.56
Rot. Bonds6

About 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid

1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid (PubChem CID 164735103) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid
PubChem CID164735103
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid
SMILESCC(n1c(=O)n(-c2cc(OC(F)F)ccc2F)c2ccc(C(=O)O)cc21)C(C)(C)O
InChIInChI=1S/C20H19F3N2O5/c1-10(20(2,3)29)24-16-8-11(17(26)27)4-7-14(16)25(19(24)28)15-9-12(30-18(22)23)5-6-13(15)21/h4-10,18,29H,1-3H3,(H,26,27)
InChIKeyJOTNBGPOKVFYMH-UHFFFAOYSA-N
XLogP3.56
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate
CID 165055936
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200551
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
CID 165069744
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
CID 165110326
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 164735104
3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one
CID 165045753
3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
CID 165092417
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
CID 107409437
3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid
CID 175516602
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
1-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 164735102

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid (CID 164735103) is 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid is CC(n1c(=O)n(-c2cc(OC(F)F)ccc2F)c2ccc(C(=O)O)cc21)C(C)(C)O.
What is the InChIKey of 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid?
The InChIKey is JOTNBGPOKVFYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-10(20(2,3)29)24-16-8-11(17(26)27)4-7-14(16)25(19(24)28)15-9-12(30-18(22)23)5-6-13(15)21/h4-10,18,29H,1-3H3,(H,26,27).
What are the key properties of 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid?
1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid has a molecular weight of 424.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 164735103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).