4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide

C22H19Cl3F2N2OS — CID 71273481

About 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide

4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 71273481) has the molecular formula C22H19Cl3F2N2OS and a molecular weight of 503.83 g/mol. Its IUPAC name is 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
• PubChem CID: 71273481
• Molecular Formula: C22H19Cl3F2N2OS
• Molecular Weight: 503.83 g/mol
• Exact Mass: 502.03
• IUPAC Name: 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
• SMILES: Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1C(=O)NC1CSC1
• InChI: InChI=1S/C22H19Cl3F2N2OS/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)
• InChIKey: JGLMHNCFAPCAPU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.83
LogP ≤ 5	6.11
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-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?

The IUPAC name of 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide (CID 71273481) is 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide.

What is the SMILES notation for 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?

The canonical SMILES for 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1C(=O)NC1CSC1.

What is the InChIKey of 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?

The InChIKey is JGLMHNCFAPCAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F2N2OS/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30).

What are the key properties of 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?

4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 503.83 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 71273481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).