2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one

C24H28F3N5O3 — CID 146568901

IUPAC2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESCC(O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C24H28F3N5O3/c1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22/h2-5,14-15,30,35H,6-13H2,1H3,(H,28,29)
InChIKeySZLJYURAZJDQFE-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.40
Rot. Bonds6

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

2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one (PubChem CID 146568901) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
PubChem CID146568901
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESCC(O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C24H28F3N5O3/c1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22/h2-5,14-15,30,35H,6-13H2,1H3,(H,28,29)
InChIKeySZLJYURAZJDQFE-UHFFFAOYSA-N
XLogP3.40
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.40
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)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one (CID 146568901) is 2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one is CC(O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The InChIKey is SZLJYURAZJDQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22/h2-5,14-15,30,35H,6-13H2,1H3,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one has a molecular weight of 491.51 g/mol, XLogP of 3.40, 6 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)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).