2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile

C38H37Cl3N6O4 — CID 11520552

About 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile (PubChem CID 11520552) has the molecular formula C38H37Cl3N6O4 and a molecular weight of 748.11 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
• PubChem CID: 11520552
• Molecular Formula: C38H37Cl3N6O4
• Molecular Weight: 748.11 g/mol
• Exact Mass: 746.19
• IUPAC Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
• SMILES: CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)c2c(C)noc2C)CC1
• InChI: InChI=1S/C38H37Cl3N6O4/c1-6-50-31-20-29(38(4,5)21-42)30(41)19-28(31)35-43-33(24-7-11-26(39)12-8-24)34(25-9-13-27(40)14-10-25)47(35)37(49)46-17-15-45(16-18-46)36(48)32-22(2)44-51-23(32)3/h7-14,19-20,33-34H,6,15-18H2,1-5H3/t33-,34+/m0/s1
• InChIKey: BTNURLBBHJWAFK-SZAHLOSFSA-N
• XLogP: 8.57
• TPSA: 115.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.11
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile (CID 11520552) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile is CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)c2c(C)noc2C)CC1.

What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?

The InChIKey is BTNURLBBHJWAFK-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H37Cl3N6O4/c1-6-50-31-20-29(38(4,5)21-42)30(41)19-28(31)35-43-33(24-7-11-26(39)12-8-24)34(25-9-13-27(40)14-10-25)47(35)37(49)46-17-15-45(16-18-46)36(48)32-22(2)44-51-23(32)3/h7-14,19-20,33-34H,6,15-18H2,1-5H3/t33-,34+/m0/s1.

What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile has a molecular weight of 748.11 g/mol, XLogP of 8.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 11520552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).