4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C33H37N3O5 — CID 150581610

About 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 150581610) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 150581610
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CC1CC(C(=O)O)C(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccc(Oc4ccccc4)cc3)CC2)CC1C
• InChI: InChI=1S/C33H37N3O5/c1-22-20-28(29(33(39)40)21-23(22)2)31(37)34-30-11-7-6-10-27(30)32(38)36-18-16-35(17-19-36)24-12-14-26(15-13-24)41-25-8-4-3-5-9-25/h3-15,22-23,28-29H,16-21H2,1-2H3,(H,34,37)(H,39,40)
• InChIKey: INYGFXJVSBXYKT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 150581610) is 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccc(Oc4ccccc4)cc3)CC2)CC1C.

What is the InChIKey of 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is INYGFXJVSBXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-22-20-28(29(33(39)40)21-23(22)2)31(37)34-30-11-7-6-10-27(30)32(38)36-18-16-35(17-19-36)24-12-14-26(15-13-24)41-25-8-4-3-5-9-25/h3-15,22-23,28-29H,16-21H2,1-2H3,(H,34,37)(H,39,40).

What are the key properties of 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 555.68 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150581610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).