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

C25H29FN4O3 — CID 59262482

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one
SMILESCOc1ccc(F)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1
InChIInChI=1S/C25H29FN4O3/c1-16(31)29-11-9-17(10-12-29)15-30-23(32)25(2,28-24(30)27)19-6-4-5-18(13-19)21-14-20(33-3)7-8-22(21)26/h4-8,13-14,17H,9-12,15H2,1-3H3,(H2,27,28)
InChIKeyVRPIXDPLRYECQL-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.13
Rot. Bonds5

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

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one (PubChem CID 59262482) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one
PubChem CID59262482
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one
SMILESCOc1ccc(F)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1
InChIInChI=1S/C25H29FN4O3/c1-16(31)29-11-9-17(10-12-29)15-30-23(32)25(2,28-24(30)27)19-6-4-5-18(13-19)21-14-20(33-3)7-8-22(21)26/h4-8,13-14,17H,9-12,15H2,1-3H3,(H2,27,28)
InChIKeyVRPIXDPLRYECQL-UHFFFAOYSA-N
XLogP3.13
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one (CID 59262482) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one is COc1ccc(F)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one?
The InChIKey is VRPIXDPLRYECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16(31)29-11-9-17(10-12-29)15-30-23(32)25(2,28-24(30)27)19-6-4-5-18(13-19)21-14-20(33-3)7-8-22(21)26/h4-8,13-14,17H,9-12,15H2,1-3H3,(H2,27,28).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one has a molecular weight of 452.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 59262482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).