2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one

C28H32FN5O3 — CID 146568923

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,37)26(36)33-15-13-19(14-16-33)17-24-21(12-9-18-7-10-20(29)11-8-18)25(35)34(32-24)27-30-22-5-3-4-6-23(22)31-27/h3-8,10-11,19,32,37H,9,12-17H2,1-2H3,(H,30,31)
InChIKeyTVZDVVYFOUURCY-UHFFFAOYSA-N
MW505.59 g/mol
LogP3.52
Rot. Bonds7

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one (PubChem CID 146568923) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
PubChem CID146568923
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,37)26(36)33-15-13-19(14-16-33)17-24-21(12-9-18-7-10-20(29)11-8-18)25(35)34(32-24)27-30-22-5-3-4-6-23(22)31-27/h3-8,10-11,19,32,37H,9,12-17H2,1-2H3,(H,30,31)
InChIKeyTVZDVVYFOUURCY-UHFFFAOYSA-N
XLogP3.52
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one (CID 146568923) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The InChIKey is TVZDVVYFOUURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-28(2,37)26(36)33-15-13-19(14-16-33)17-24-21(12-9-18-7-10-20(29)11-8-18)25(35)34(32-24)27-30-22-5-3-4-6-23(22)31-27/h3-8,10-11,19,32,37H,9,12-17H2,1-2H3,(H,30,31).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one has a molecular weight of 505.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).