4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide

C23H15Br2F9N2OS — CID 56643739

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide (PubChem CID 56643739) has the molecular formula C23H15Br2F9N2OS and a molecular weight of 698.24 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
• PubChem CID: 56643739
• Molecular Formula: C23H15Br2F9N2OS
• Molecular Weight: 698.24 g/mol
• Exact Mass: 695.91
• IUPAC Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
• SMILES: O=C(NC1CSC1)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2Br)cc1Br
• InChI: InChI=1S/C23H15Br2F9N2OS/c24-16-3-10(1-2-15(16)19(37)36-14-7-38-8-14)17-18(25)20(9-35-17,23(32,33)34)11-4-12(21(26,27)28)6-13(5-11)22(29,30)31/h1-6,14,18H,7-9H2,(H,36,37)
• InChIKey: HZODMMKLITXILG-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.24
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide?

The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide (CID 56643739) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide.

What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide?

The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide is O=C(NC1CSC1)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2Br)cc1Br.

What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide?

The InChIKey is HZODMMKLITXILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2F9N2OS/c24-16-3-10(1-2-15(16)19(37)36-14-7-38-8-14)17-18(25)20(9-35-17,23(32,33)34)11-4-12(21(26,27)28)6-13(5-11)22(29,30)31/h1-6,14,18H,7-9H2,(H,36,37).

What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide?

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide has a molecular weight of 698.24 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 56643739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).