1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one

C23H22F3N3O — CID 56655968

IUPAC1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(C(F)(F)F)c4ccccc4n3)cc21
InChIInChI=1S/C23H22F3N3O/c1-22(2,3)13-29-19-10-9-14(11-20(19)28(4)21(29)30)18-12-16(23(24,25)26)15-7-5-6-8-17(15)27-18/h5-12H,13H2,1-4H3
InChIKeyFVMXPAQFNFPPNG-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.62
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one

1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one (PubChem CID 56655968) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one
PubChem CID56655968
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(C(F)(F)F)c4ccccc4n3)cc21
InChIInChI=1S/C23H22F3N3O/c1-22(2,3)13-29-19-10-9-14(11-20(19)28(4)21(29)30)18-12-16(23(24,25)26)15-7-5-6-8-17(15)27-18/h5-12H,13H2,1-4H3
InChIKeyFVMXPAQFNFPPNG-UHFFFAOYSA-N
XLogP5.62
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one (CID 56655968) is 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(C(F)(F)F)c4ccccc4n3)cc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one?
The InChIKey is FVMXPAQFNFPPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-22(2,3)13-29-19-10-9-14(11-20(19)28(4)21(29)30)18-12-16(23(24,25)26)15-7-5-6-8-17(15)27-18/h5-12H,13H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one?
1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one has a molecular weight of 413.44 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-methyl-5-[4-(trifluoromethyl)quinolin-2-yl]benzimidazol-2-one is sourced from PubChem (CID 56655968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).