4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one

C31H35ClN4O3 — CID 146587484

About 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one

4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one (PubChem CID 146587484) has the molecular formula C31H35ClN4O3 and a molecular weight of 547.10 g/mol. Its IUPAC name is 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one
• PubChem CID: 146587484
• Molecular Formula: C31H35ClN4O3
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.24
• IUPAC Name: 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3cccc(C)c3)N2CN2CCNC(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C31H35ClN4O3/c1-20(2)39-27-17-25(38-4)12-13-26(27)31-34-29(22-8-10-24(32)11-9-22)30(23-7-5-6-21(3)16-23)36(31)19-35-15-14-33-28(37)18-35/h5-13,16-17,20,29-30H,14-15,18-19H2,1-4H3,(H,33,37)/t29-,30+/m0/s1
• InChIKey: AXASXJGIVLAVGJ-XZWHSSHBSA-N
• XLogP: 5.38
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?

The IUPAC name of 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one (CID 146587484) is 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?

The canonical SMILES for 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3cccc(C)c3)N2CN2CCNC(=O)C2)c(OC(C)C)c1.

What is the InChIKey of 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?

The InChIKey is AXASXJGIVLAVGJ-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H35ClN4O3/c1-20(2)39-27-17-25(38-4)12-13-26(27)31-34-29(22-8-10-24(32)11-9-22)30(23-7-5-6-21(3)16-23)36(31)19-35-15-14-33-28(37)18-35/h5-13,16-17,20,29-30H,14-15,18-19H2,1-4H3,(H,33,37)/t29-,30+/m0/s1.

What are the key properties of 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?

4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one has a molecular weight of 547.10 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-(3-methylphenyl)-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one is sourced from PubChem (CID 146587484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).