4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

C30H28ClN5O3 — CID 118548189

About 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (PubChem CID 118548189) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
• PubChem CID: 118548189
• Molecular Formula: C30H28ClN5O3
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.19
• IUPAC Name: 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C30H28ClN5O3/c1-19(2)39-25-16-20(17-32)8-13-24(25)29-34-27(21-9-11-23(31)12-10-21)28(22-6-4-3-5-7-22)36(29)30(38)35-15-14-33-26(37)18-35/h3-13,16,19,27-28H,14-15,18H2,1-2H3,(H,33,37)/t27-,28+/m0/s1
• InChIKey: SFYNKRXXSYNOES-WUFINQPMSA-N
• XLogP: 5.10
• TPSA: 98.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The IUPAC name of 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (CID 118548189) is 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

What is the SMILES notation for 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The canonical SMILES for 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The InChIKey is SFYNKRXXSYNOES-WUFINQPMSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-19(2)39-25-16-20(17-32)8-13-24(25)29-34-27(21-9-11-23(31)12-10-21)28(22-6-4-3-5-7-22)36(29)30(38)35-15-14-33-26(37)18-35/h3-13,16,19,27-28H,14-15,18H2,1-2H3,(H,33,37)/t27-,28+/m0/s1.

What are the key properties of 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile has a molecular weight of 542.04 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118548189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).