4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride

C30H31Cl4N4O4- — CID 165180670

About 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride

4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride (PubChem CID 165180670) has the molecular formula C30H31Cl4N4O4- and a molecular weight of 653.41 g/mol. Its IUPAC name is 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride.

Molecular Properties

• Compound Name: 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride
• PubChem CID: 165180670
• Molecular Formula: C30H31Cl4N4O4-
• Molecular Weight: 653.41 g/mol
• Exact Mass: 651.11
• IUPAC Name: 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride
• SMILES: COc1ccc(C2N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(Cl)c3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1.[Cl-]
• InChI: InChI=1S/C30H31Cl3N4O4.ClH/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(18-4-7-20(31)8-5-18)28(19-6-11-23(32)24(33)14-19)37(29)30(39)36-13-12-34-26(38)16-36;/h4-11,14-15,17,27-29,35H,12-13,16H2,1-3H3,(H,34,38);1H/p-1/t27-,28+,29?;/m0./s1
• InChIKey: AMWVPNXYUPTWHL-FEGSHDPKSA-M
• XLogP: 3.38
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.41
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride?

The IUPAC name of 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride (CID 165180670) is 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride.

What is the SMILES notation for 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride?

The canonical SMILES for 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride is COc1ccc(C2N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(Cl)c3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1.[Cl-].

What is the InChIKey of 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride?

The InChIKey is AMWVPNXYUPTWHL-FEGSHDPKSA-M. The full InChI is InChI=1S/C30H31Cl3N4O4.ClH/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(18-4-7-20(31)8-5-18)28(19-6-11-23(32)24(33)14-19)37(29)30(39)36-13-12-34-26(38)16-36;/h4-11,14-15,17,27-29,35H,12-13,16H2,1-3H3,(H,34,38);1H/p-1/t27-,28+,29?;/m0./s1.

What are the key properties of 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride?

4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride has a molecular weight of 653.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R)-4-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]piperazin-2-one chloride is sourced from PubChem (CID 165180670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).