2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

C22H20F3N5O3 — CID 150749327

IUPAC2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C22H20F3N5O3/c1-29-10-14(9-28-29)13-4-5-17-16(6-13)27-12-30(17)15-7-18(32-2)20(19(8-15)33-3)21(31)26-11-22(23,24)25/h4-10,12H,11H2,1-3H3,(H,26,31)
InChIKeyJVNHXXJPPAGFBX-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.74
Rot. Bonds6

About 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 150749327) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID150749327
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C22H20F3N5O3/c1-29-10-14(9-28-29)13-4-5-17-16(6-13)27-12-30(17)15-7-18(32-2)20(19(8-15)33-3)21(31)26-11-22(23,24)25/h4-10,12H,11H2,1-3H3,(H,26,31)
InChIKeyJVNHXXJPPAGFBX-UHFFFAOYSA-N
XLogP3.74
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 150749327) is 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JVNHXXJPPAGFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-29-10-14(9-28-29)13-4-5-17-16(6-13)27-12-30(17)15-7-18(32-2)20(19(8-15)33-3)21(31)26-11-22(23,24)25/h4-10,12H,11H2,1-3H3,(H,26,31).
What are the key properties of 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 459.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 150749327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).