1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone

C32H34Cl2N4O4 — CID 138612020

About 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone

1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 138612020) has the molecular formula C32H34Cl2N4O4 and a molecular weight of 609.55 g/mol. Its IUPAC name is 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 138612020
• Molecular Formula: C32H34Cl2N4O4
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.20
• IUPAC Name: 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1
• InChI: InChI=1S/C32H34Cl2N4O4/c1-20(2)42-28-19-26(41-4)13-14-27(28)31-35-29(22-5-9-24(33)10-6-22)30(23-7-11-25(34)12-8-23)38(31)32(40)37-17-15-36(16-18-37)21(3)39/h5-14,19-20,29-30H,15-18H2,1-4H3/t29-,30?/m0/s1
• InChIKey: IYDMGGPKSVWQRT-UFXYQILXSA-N
• XLogP: 6.62
• TPSA: 74.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone (CID 138612020) is 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1.

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

The InChIKey is IYDMGGPKSVWQRT-UFXYQILXSA-N. The full InChI is InChI=1S/C32H34Cl2N4O4/c1-20(2)42-28-19-26(41-4)13-14-27(28)31-35-29(22-5-9-24(33)10-6-22)30(23-7-11-25(34)12-8-23)38(31)32(40)37-17-15-36(16-18-37)21(3)39/h5-14,19-20,29-30H,15-18H2,1-4H3/t29-,30?/m0/s1.

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

1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 609.55 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 138612020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).