2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide

C36H39Cl3N6O4 — CID 11707502

About 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide

2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide (PubChem CID 11707502) has the molecular formula C36H39Cl3N6O4 and a molecular weight of 726.11 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
• PubChem CID: 11707502
• Molecular Formula: C36H39Cl3N6O4
• Molecular Weight: 726.11 g/mol
• Exact Mass: 724.21
• IUPAC Name: 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
• SMILES: CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)OC)CC1
• InChI: InChI=1S/C36H39Cl3N6O4/c1-6-49-30-20-28(36(2,3)22-40)29(39)19-27(30)34-41-32(23-7-11-25(37)12-8-23)33(24-9-13-26(38)14-10-24)45(34)35(47)44-17-15-43(16-18-44)21-31(46)42(4)48-5/h7-14,19-20,32-33H,6,15-18,21H2,1-5H3/t32-,33+/m0/s1
• InChIKey: DGFWGVGZDLDJMJ-JHOUSYSJSA-N
• XLogP: 7.15
• TPSA: 101.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.11
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?

The IUPAC name of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide (CID 11707502) is 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide.

What is the SMILES notation for 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?

The canonical SMILES for 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide is CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)OC)CC1.

What is the InChIKey of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?

The InChIKey is DGFWGVGZDLDJMJ-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H39Cl3N6O4/c1-6-49-30-20-28(36(2,3)22-40)29(39)19-27(30)34-41-32(23-7-11-25(37)12-8-23)33(24-9-13-26(38)14-10-24)45(34)35(47)44-17-15-43(16-18-44)21-31(46)42(4)48-5/h7-14,19-20,32-33H,6,15-18,21H2,1-5H3/t32-,33+/m0/s1.

What are the key properties of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?

2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide has a molecular weight of 726.11 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 11707502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).