methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate

C24H24F3N5O2 — CID 163799381

IUPACmethyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(N(C)CCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C
InChIInChI=1S/C24H24F3N5O2/c1-15-11-17(5-6-18(15)23(33)34-4)32-14-28-22-20(30(2)10-8-24(25,26)27)12-16(13-21(22)32)19-7-9-29-31(19)3/h5-7,9,11-14H,8,10H2,1-4H3
InChIKeyNDQRVJHULCGDQI-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.91
Rot. Bonds6

About methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate

methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate (PubChem CID 163799381) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate
PubChem CID163799381
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Namemethyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(N(C)CCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C
InChIInChI=1S/C24H24F3N5O2/c1-15-11-17(5-6-18(15)23(33)34-4)32-14-28-22-20(30(2)10-8-24(25,26)27)12-16(13-21(22)32)19-7-9-29-31(19)3/h5-7,9,11-14H,8,10H2,1-4H3
InChIKeyNDQRVJHULCGDQI-UHFFFAOYSA-N
XLogP4.91
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate (CID 163799381) is methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate is COC(=O)c1ccc(-n2cnc3c(N(C)CCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C.
What is the InChIKey of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate?
The InChIKey is NDQRVJHULCGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-15-11-17(5-6-18(15)23(33)34-4)32-14-28-22-20(30(2)10-8-24(25,26)27)12-16(13-21(22)32)19-7-9-29-31(19)3/h5-7,9,11-14H,8,10H2,1-4H3.
What are the key properties of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate?
methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate has a molecular weight of 471.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate is sourced from PubChem (CID 163799381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).