1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one

C30H29F3N8O2 — CID 177184710

IUPAC1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C30H29F3N8O2/c1-37-16-34-14-26(37)28-36-23-11-20(18-13-35-38(2)15-18)22(30(31,32)33)12-24(23)41(28)19-9-21(17-5-7-43-8-6-17)27-25(10-19)39(3)29(42)40(27)4/h9-17H,5-8H2,1-4H3
InChIKeyNIJHTYMVSSVSTD-UHFFFAOYSA-N
MW590.61 g/mol
LogP4.93
Rot. Bonds4

About 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one

1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184710) has the molecular formula C30H29F3N8O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one
PubChem CID177184710
Molecular FormulaC30H29F3N8O2
Molecular Weight590.61 g/mol
Exact Mass590.24
IUPAC Name1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C30H29F3N8O2/c1-37-16-34-14-26(37)28-36-23-11-20(18-13-35-38(2)15-18)22(30(31,32)33)12-24(23)41(28)19-9-21(17-5-7-43-8-6-17)27-25(10-19)39(3)29(42)40(27)4/h9-17H,5-8H2,1-4H3
InChIKeyNIJHTYMVSSVSTD-UHFFFAOYSA-N
XLogP4.93
TPSA89.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one (CID 177184710) is 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1.
What is the InChIKey of 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one?
The InChIKey is NIJHTYMVSSVSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O2/c1-37-16-34-14-26(37)28-36-23-11-20(18-13-35-38(2)15-18)22(30(31,32)33)12-24(23)41(28)19-9-21(17-5-7-43-8-6-17)27-25(10-19)39(3)29(42)40(27)4/h9-17H,5-8H2,1-4H3.
What are the key properties of 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one?
1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 590.61 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).