[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C26H22F5N3O4 — CID 94371599

About [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 94371599) has the molecular formula C26H22F5N3O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
• PubChem CID: 94371599
• Molecular Formula: C26H22F5N3O4
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.15
• IUPAC Name: [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
• SMILES: Cc1cc(C(=O)[C@H](C)OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C26H22F5N3O4/c1-14-12-19(15(2)34(14)17-8-10-18(11-9-17)38-25(27)28)23(36)16(3)37-22(35)13-33-21-7-5-4-6-20(21)32-24(33)26(29,30)31/h4-12,16,25H,13H2,1-3H3/t16-/m0/s1
• InChIKey: LZHBDHHVDPSWPP-INIZCTEOSA-N
• XLogP: 5.88
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

The IUPAC name of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 94371599) is [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

What is the SMILES notation for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

The canonical SMILES for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is Cc1cc(C(=O)[C@H](C)OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

The InChIKey is LZHBDHHVDPSWPP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22F5N3O4/c1-14-12-19(15(2)34(14)17-8-10-18(11-9-17)38-25(27)28)23(36)16(3)37-22(35)13-33-21-7-5-4-6-20(21)32-24(33)26(29,30)31/h4-12,16,25H,13H2,1-3H3/t16-/m0/s1.

What are the key properties of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 535.47 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 94371599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).