4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one

C33H36Cl2N4O4 — CID 131999628

About 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one

4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one (PubChem CID 131999628) has the molecular formula C33H36Cl2N4O4 and a molecular weight of 623.58 g/mol. Its IUPAC name is 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one
• PubChem CID: 131999628
• Molecular Formula: C33H36Cl2N4O4
• Molecular Weight: 623.58 g/mol
• Exact Mass: 622.21
• IUPAC Name: 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)C)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C33H36Cl2N4O4/c1-20(2)38-17-16-37(19-29(38)40)33(41)39-31(23-8-12-25(35)13-9-23)30(22-6-10-24(34)11-7-22)36-32(39)27-15-14-26(42-5)18-28(27)43-21(3)4/h6-15,18,20-21,30-31H,16-17,19H2,1-5H3/t30-,31+/m0/s1
• InChIKey: PQROVGAFFWQHQV-IOWSJCHKSA-N
• XLogP: 7.01
• TPSA: 74.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one?

The IUPAC name of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one (CID 131999628) is 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one.

What is the SMILES notation for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one?

The canonical SMILES for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)C)C(=O)C2)c(OC(C)C)c1.

What is the InChIKey of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one?

The InChIKey is PQROVGAFFWQHQV-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H36Cl2N4O4/c1-20(2)38-17-16-37(19-29(38)40)33(41)39-31(23-8-12-25(35)13-9-23)30(22-6-10-24(34)11-7-22)36-32(39)27-15-14-26(42-5)18-28(27)43-21(3)4/h6-15,18,20-21,30-31H,16-17,19H2,1-5H3/t30-,31+/m0/s1.

What are the key properties of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one?

4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one has a molecular weight of 623.58 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 131999628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).