1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one

C27H24FN3O — CID 91467075

IUPAC1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one
SMILESO=C1CCN(C(c2cn[nH]c2)c2ccc(F)c(-c3ccc(-c4ccccc4)cc3)c2)CC1
InChIInChI=1S/C27H24FN3O/c28-26-11-10-22(27(23-17-29-30-18-23)31-14-12-24(32)13-15-31)16-25(26)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-11,16-18,27H,12-15H2,(H,29,30)
InChIKeyYHNYRISVNZDJHQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.64
Rot. Bonds5

About 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one

1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one (PubChem CID 91467075) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one
PubChem CID91467075
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one
SMILESO=C1CCN(C(c2cn[nH]c2)c2ccc(F)c(-c3ccc(-c4ccccc4)cc3)c2)CC1
InChIInChI=1S/C27H24FN3O/c28-26-11-10-22(27(23-17-29-30-18-23)31-14-12-24(32)13-15-31)16-25(26)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-11,16-18,27H,12-15H2,(H,29,30)
InChIKeyYHNYRISVNZDJHQ-UHFFFAOYSA-N
XLogP5.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one?
The IUPAC name of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one (CID 91467075) is 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one?
The canonical SMILES for 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one is O=C1CCN(C(c2cn[nH]c2)c2ccc(F)c(-c3ccc(-c4ccccc4)cc3)c2)CC1.
What is the InChIKey of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one?
The InChIKey is YHNYRISVNZDJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O/c28-26-11-10-22(27(23-17-29-30-18-23)31-14-12-24(32)13-15-31)16-25(26)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-11,16-18,27H,12-15H2,(H,29,30).
What are the key properties of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one?
1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one is sourced from PubChem (CID 91467075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).