3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid

C34H37F2N3O3 — CID 175107487

About 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid (PubChem CID 175107487) has the molecular formula C34H37F2N3O3 and a molecular weight of 573.68 g/mol. Its IUPAC name is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid
• PubChem CID: 175107487
• Molecular Formula: C34H37F2N3O3
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.28
• IUPAC Name: 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid
• SMILES: Cc1ccc(C(=O)N(CCCNC(=O)O)C(c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C34H37F2N3O3/c1-23-11-13-25(14-12-23)32(40)39(18-8-17-37-33(41)42)31(34(2,3)4)30-19-26(28-20-27(35)15-16-29(28)36)22-38(30)21-24-9-6-5-7-10-24/h5-7,9-16,19-20,22,31,37H,8,17-18,21H2,1-4H3,(H,41,42)
• InChIKey: VJOXMHMEXOPZRE-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid?

The IUPAC name of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid (CID 175107487) is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid.

What is the SMILES notation for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid?

The canonical SMILES for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid is Cc1ccc(C(=O)N(CCCNC(=O)O)C(c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid?

The InChIKey is VJOXMHMEXOPZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O3/c1-23-11-13-25(14-12-23)32(40)39(18-8-17-37-33(41)42)31(34(2,3)4)30-19-26(28-20-27(35)15-16-29(28)36)22-38(30)21-24-9-6-5-7-10-24/h5-7,9-16,19-20,22,31,37H,8,17-18,21H2,1-4H3,(H,41,42).

What are the key properties of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid?

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid has a molecular weight of 573.68 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid is sourced from PubChem (CID 175107487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).