3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C18H15F7N4O2 — CID 22921567

IUPAC3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(C(F)(F)F)nc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H15F7N4O2/c1-8(2)7-28-12-5-11(9(19)4-10(12)26-15(28)18(23,24)25)29-14(30)6-13(17(20,21)22)27(3)16(29)31/h4-6,8H,7H2,1-3H3
InChIKeyFFMACEPOVIJGHH-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.72
Rot. Bonds3

About 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 22921567) has the molecular formula C18H15F7N4O2 and a molecular weight of 452.33 g/mol. Its IUPAC name is 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID22921567
Molecular FormulaC18H15F7N4O2
Molecular Weight452.33 g/mol
Exact Mass452.11
IUPAC Name3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(C(F)(F)F)nc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H15F7N4O2/c1-8(2)7-28-12-5-11(9(19)4-10(12)26-15(28)18(23,24)25)29-14(30)6-13(17(20,21)22)27(3)16(29)31/h4-6,8H,7H2,1-3H3
InChIKeyFFMACEPOVIJGHH-UHFFFAOYSA-N
XLogP3.72
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 22921567) is 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)Cn1c(C(F)(F)F)nc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is FFMACEPOVIJGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F7N4O2/c1-8(2)7-28-12-5-11(9(19)4-10(12)26-15(28)18(23,24)25)29-14(30)6-13(17(20,21)22)27(3)16(29)31/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 452.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22921567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).