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

C26H27F3N6O3 — CID 151216184

IUPAC2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C26H27F3N6O3/c1-37-22-10-19(11-23(38-2)24(22)25(36)31-14-26(27,28)29)34-15-32-20-9-16(3-4-21(20)34)17-12-33-35(13-17)18-5-7-30-8-6-18/h3-4,9-13,15,18,30H,5-8,14H2,1-2H3,(H,31,36)
InChIKeyNLHPIYPSLYYSRQ-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.12
Rot. Bonds7

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

2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 151216184) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID151216184
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C26H27F3N6O3/c1-37-22-10-19(11-23(38-2)24(22)25(36)31-14-26(27,28)29)34-15-32-20-9-16(3-4-21(20)34)17-12-33-35(13-17)18-5-7-30-8-6-18/h3-4,9-13,15,18,30H,5-8,14H2,1-2H3,(H,31,36)
InChIKeyNLHPIYPSLYYSRQ-UHFFFAOYSA-N
XLogP4.12
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 151216184) is 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NLHPIYPSLYYSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-37-22-10-19(11-23(38-2)24(22)25(36)31-14-26(27,28)29)34-15-32-20-9-16(3-4-21(20)34)17-12-33-35(13-17)18-5-7-30-8-6-18/h3-4,9-13,15,18,30H,5-8,14H2,1-2H3,(H,31,36).
What are the key properties of 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 528.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 151216184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).