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

C27H29F3N6O3 — CID 154636461

IUPAC2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c1-34-8-6-19(7-9-34)36-14-18(13-33-36)17-4-5-22-21(10-17)32-16-35(22)20-11-23(38-2)25(24(12-20)39-3)26(37)31-15-27(28,29)30/h4-5,10-14,16,19H,6-9,15H2,1-3H3,(H,31,37)
InChIKeyUAMGYILQBAVFHQ-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.47
Rot. Bonds7

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

2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 154636461) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID154636461
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c1-34-8-6-19(7-9-34)36-14-18(13-33-36)17-4-5-22-21(10-17)32-16-35(22)20-11-23(38-2)25(24(12-20)39-3)26(37)31-15-27(28,29)30/h4-5,10-14,16,19H,6-9,15H2,1-3H3,(H,31,37)
InChIKeyUAMGYILQBAVFHQ-UHFFFAOYSA-N
XLogP4.47
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 154636461) is 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-n2cnc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UAMGYILQBAVFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-34-8-6-19(7-9-34)36-14-18(13-33-36)17-4-5-22-21(10-17)32-16-35(22)20-11-23(38-2)25(24(12-20)39-3)26(37)31-15-27(28,29)30/h4-5,10-14,16,19H,6-9,15H2,1-3H3,(H,31,37).
What are the key properties of 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 542.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 154636461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).