ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate

C30H36ClF2N3O3 — CID 175290260

About ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate

ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate (PubChem CID 175290260) has the molecular formula C30H36ClF2N3O3 and a molecular weight of 560.09 g/mol. Its IUPAC name is ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate
• PubChem CID: 175290260
• Molecular Formula: C30H36ClF2N3O3
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.24
• IUPAC Name: ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate
• SMILES: CCOC(=O)NCCCN(C(=O)CCl)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H36ClF2N3O3/c1-5-39-29(38)34-14-9-15-36(27(37)18-31)28(30(2,3)4)26-16-22(24-17-23(32)12-13-25(24)33)20-35(26)19-21-10-7-6-8-11-21/h6-8,10-13,16-17,20,28H,5,9,14-15,18-19H2,1-4H3,(H,34,38)
• InChIKey: MMUFBHITXOBOFB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

The IUPAC name of ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate (CID 175290260) is ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate.

What is the SMILES notation for ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

The canonical SMILES for ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate is CCOC(=O)NCCCN(C(=O)CCl)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

The InChIKey is MMUFBHITXOBOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N3O3/c1-5-39-29(38)34-14-9-15-36(27(37)18-31)28(30(2,3)4)26-16-22(24-17-23(32)12-13-25(24)33)20-35(26)19-21-10-7-6-8-11-21/h6-8,10-13,16-17,20,28H,5,9,14-15,18-19H2,1-4H3,(H,34,38).

What are the key properties of ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate has a molecular weight of 560.09 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate is sourced from PubChem (CID 175290260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).