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

C23H22F3N5O4 — CID 150397567

IUPAC4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C23H22F3N5O4/c1-34-19-8-16(9-20(35-2)21(19)22(33)27-12-23(24,25)26)31-13-28-17-7-14(3-4-18(17)31)15-10-29-30(11-15)5-6-32/h3-4,7-11,13,32H,5-6,12H2,1-2H3,(H,27,33)
InChIKeyHDBKJODUGIGTNA-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.19
Rot. Bonds8

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

4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 150397567) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID150397567
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C23H22F3N5O4/c1-34-19-8-16(9-20(35-2)21(19)22(33)27-12-23(24,25)26)31-13-28-17-7-14(3-4-18(17)31)15-10-29-30(11-15)5-6-32/h3-4,7-11,13,32H,5-6,12H2,1-2H3,(H,27,33)
InChIKeyHDBKJODUGIGTNA-UHFFFAOYSA-N
XLogP3.19
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 150397567) is 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is HDBKJODUGIGTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-34-19-8-16(9-20(35-2)21(19)22(33)27-12-23(24,25)26)31-13-28-17-7-14(3-4-18(17)31)15-10-29-30(11-15)5-6-32/h3-4,7-11,13,32H,5-6,12H2,1-2H3,(H,27,33).
What are the key properties of 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 489.45 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 150397567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).