4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C25H24F3N5O2 — CID 146568913

IUPAC4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C25H24F3N5O2/c1-15(34)32-12-10-16(11-13-32)14-19-22(17-6-8-18(9-7-17)25(26,27)28)31-33(23(19)35)24-29-20-4-2-3-5-21(20)30-24/h2-9,16,31H,10-14H2,1H3,(H,29,30)
InChIKeyUVQBCIGRXCVHAO-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.53
Rot. Bonds4

About 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 146568913) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID146568913
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C25H24F3N5O2/c1-15(34)32-12-10-16(11-13-32)14-19-22(17-6-8-18(9-7-17)25(26,27)28)31-33(23(19)35)24-29-20-4-2-3-5-21(20)30-24/h2-9,16,31H,10-14H2,1H3,(H,29,30)
InChIKeyUVQBCIGRXCVHAO-UHFFFAOYSA-N
XLogP4.53
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 146568913) is 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.
What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is UVQBCIGRXCVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-15(34)32-12-10-16(11-13-32)14-19-22(17-6-8-18(9-7-17)25(26,27)28)31-33(23(19)35)24-29-20-4-2-3-5-21(20)30-24/h2-9,16,31H,10-14H2,1H3,(H,29,30).
What are the key properties of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 483.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).