3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one

C24H26F2N4O2 — CID 59262321

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one
SMILESCC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cc(F)cc(F)c4)c3)N=C2N)CC1
InChIInChI=1S/C24H26F2N4O2/c1-15(31)29-8-6-16(7-9-29)14-30-22(32)24(2,28-23(30)27)19-5-3-4-17(10-19)18-11-20(25)13-21(26)12-18/h3-5,10-13,16H,6-9,14H2,1-2H3,(H2,27,28)
InChIKeyPXDHHACTXGWZPM-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.26
Rot. Bonds4

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one (PubChem CID 59262321) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one
PubChem CID59262321
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one
SMILESCC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cc(F)cc(F)c4)c3)N=C2N)CC1
InChIInChI=1S/C24H26F2N4O2/c1-15(31)29-8-6-16(7-9-29)14-30-22(32)24(2,28-23(30)27)19-5-3-4-17(10-19)18-11-20(25)13-21(26)12-18/h3-5,10-13,16H,6-9,14H2,1-2H3,(H2,27,28)
InChIKeyPXDHHACTXGWZPM-UHFFFAOYSA-N
XLogP3.26
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one (CID 59262321) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one is CC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cc(F)cc(F)c4)c3)N=C2N)CC1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one?
The InChIKey is PXDHHACTXGWZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-15(31)29-8-6-16(7-9-29)14-30-22(32)24(2,28-23(30)27)19-5-3-4-17(10-19)18-11-20(25)13-21(26)12-18/h3-5,10-13,16H,6-9,14H2,1-2H3,(H2,27,28).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one has a molecular weight of 440.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 59262321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).