[(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone

C31H34Cl2N4O3 — CID 90781721

About [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone

[(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone (PubChem CID 90781721) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
• PubChem CID: 90781721
• Molecular Formula: C31H34Cl2N4O3
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.20
• IUPAC Name: [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
• SMILES: COc1ccc(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC(C)C)c1
• InChI: InChI=1S/C31H34Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)29-35-31(3,22-7-11-24(33)12-8-22)28(21-5-9-23(32)10-6-21)37(29)30(38)36-17-15-34-16-18-36/h5-14,19-20,28,34H,15-18H2,1-4H3/t28-,31-/m0/s1
• InChIKey: GGQWKOVWFJTYOS-IZEXYCQBSA-N
• XLogP: 6.53
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?

The IUPAC name of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone (CID 90781721) is [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone is COc1ccc(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC(C)C)c1.

What is the InChIKey of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?

The InChIKey is GGQWKOVWFJTYOS-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)29-35-31(3,22-7-11-24(33)12-8-22)28(21-5-9-23(32)10-6-21)37(29)30(38)36-17-15-34-16-18-36/h5-14,19-20,28,34H,15-18H2,1-4H3/t28-,31-/m0/s1.

What are the key properties of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?

[(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 581.54 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 90781721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).