1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione

C25H26ClN3O2 — CID 90492938

About 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 90492938) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
• PubChem CID: 90492938
• Molecular Formula: C25H26ClN3O2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.17
• IUPAC Name: 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
• SMILES: O=C(CCC(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClN3O2/c26-22-8-6-20(7-9-22)23(30)10-11-24(31)28-15-12-19(13-16-28)18-29-17-14-27-25(29)21-4-2-1-3-5-21/h1-9,14,17,19H,10-13,15-16,18H2
• InChIKey: FSMXUPMFFVSBMG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione (CID 90492938) is 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1)c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?

The InChIKey is FSMXUPMFFVSBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c26-22-8-6-20(7-9-22)23(30)10-11-24(31)28-15-12-19(13-16-28)18-29-17-14-27-25(29)21-4-2-1-3-5-21/h1-9,14,17,19H,10-13,15-16,18H2.

What are the key properties of 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?

1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 435.96 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 90492938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).