4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine

C29H33Cl3N8O2 — CID 58264113

About 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine

4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine (PubChem CID 58264113) has the molecular formula C29H33Cl3N8O2 and a molecular weight of 632.00 g/mol. Its IUPAC name is 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine
• PubChem CID: 58264113
• Molecular Formula: C29H33Cl3N8O2
• Molecular Weight: 632.00 g/mol
• Exact Mass: 630.18
• IUPAC Name: 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine
• SMILES: Clc1nc(COCCn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)no1
• InChI: InChI=1S/C29H33Cl3N8O2/c30-21-7-6-19(16-22(21)31)25-26(23-10-13-34-29(36-23)35-20-4-2-1-3-5-20)40(27(38-25)18-8-11-33-12-9-18)14-15-41-17-24-37-28(32)42-39-24/h6-7,10,13,16,18,20,33H,1-5,8-9,11-12,14-15,17H2,(H,34,35,36)
• InChIKey: INMIJDBNLDRLPX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 115.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.00
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine?

The IUPAC name of 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine (CID 58264113) is 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine.

What is the SMILES notation for 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine?

The canonical SMILES for 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine is Clc1nc(COCCn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)no1.

What is the InChIKey of 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine?

The InChIKey is INMIJDBNLDRLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl3N8O2/c30-21-7-6-19(16-22(21)31)25-26(23-10-13-34-29(36-23)35-20-4-2-1-3-5-20)40(27(38-25)18-8-11-33-12-9-18)14-15-41-17-24-37-28(32)42-39-24/h6-7,10,13,16,18,20,33H,1-5,8-9,11-12,14-15,17H2,(H,34,35,36).

What are the key properties of 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine?

4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine has a molecular weight of 632.00 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine is sourced from PubChem (CID 58264113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).