3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one

C14H8ClF7N4O2 — CID 162599726

IUPAC3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one
SMILESCN1C(=O)N(c2c(F)cc(Cl)c3nc(C(F)(F)F)[nH]c23)C(O)C=C1C(F)(F)F
InChIInChI=1S/C14H8ClF7N4O2/c1-25-6(13(17,18)19)3-7(27)26(12(25)28)10-5(16)2-4(15)8-9(10)24-11(23-8)14(20,21)22/h2-3,7,27H,1H3,(H,23,24)
InChIKeyMHTWHZQMLHYKIS-UHFFFAOYSA-N
MW432.68 g/mol
LogP4.01
Rot. Bonds1

About 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one

3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one (PubChem CID 162599726) has the molecular formula C14H8ClF7N4O2 and a molecular weight of 432.68 g/mol. Its IUPAC name is 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one.

Molecular Properties

Compound Name3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one
PubChem CID162599726
Molecular FormulaC14H8ClF7N4O2
Molecular Weight432.68 g/mol
Exact Mass432.02
IUPAC Name3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one
SMILESCN1C(=O)N(c2c(F)cc(Cl)c3nc(C(F)(F)F)[nH]c23)C(O)C=C1C(F)(F)F
InChIInChI=1S/C14H8ClF7N4O2/c1-25-6(13(17,18)19)3-7(27)26(12(25)28)10-5(16)2-4(15)8-9(10)24-11(23-8)14(20,21)22/h2-3,7,27H,1H3,(H,23,24)
InChIKeyMHTWHZQMLHYKIS-UHFFFAOYSA-N
XLogP4.01
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.68
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-Chloro-5-fluoro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 11327894
ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate
CID 11404607
3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18315066
3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18315087
7-Chloro-5-fluoro-4-isocyanato-1-methyl-2-(trifluoromethyl)benzimidazole
CID 53898081
3-[7-Chloro-5-fluoro-1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54341924
3-[7-chloro-5-fluoro-1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 54451145
3-(7-Chloro-5-fluoro-1,2-dimethylbenzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57038492
Butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate
CID 70128215
7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-amine
CID 70128875
3-[7-Chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 87169250
3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 87727529

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one?
The IUPAC name of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one (CID 162599726) is 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one.
What is the SMILES notation for 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one?
The canonical SMILES for 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one is CN1C(=O)N(c2c(F)cc(Cl)c3nc(C(F)(F)F)[nH]c23)C(O)C=C1C(F)(F)F.
What is the InChIKey of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one?
The InChIKey is MHTWHZQMLHYKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF7N4O2/c1-25-6(13(17,18)19)3-7(27)26(12(25)28)10-5(16)2-4(15)8-9(10)24-11(23-8)14(20,21)22/h2-3,7,27H,1H3,(H,23,24).
What are the key properties of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one?
3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one has a molecular weight of 432.68 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-4-hydroxy-1-methyl-6-(trifluoromethyl)-4H-pyrimidin-2-one is sourced from PubChem (CID 162599726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).