3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

C19H18F3NO2S2 — CID 18832196

About 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832196) has the molecular formula C19H18F3NO2S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

• Compound Name: 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
• PubChem CID: 18832196
• Molecular Formula: C19H18F3NO2S2
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.07
• IUPAC Name: 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C19H18F3NO2S2/c1-11-15-14(6-3-7-18(15)26-8-9-27-18)25-16(11)17(24)23-13-5-2-4-12(10-13)19(20,21)22/h2,4-5,10H,3,6-9H2,1H3,(H,23,24)
• InChIKey: QUQFHRNSTQHMPP-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 42.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

The IUPAC name of 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832196) is 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

What is the SMILES notation for 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

The canonical SMILES for 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1C1(CCC2)SCCS1.

What is the InChIKey of 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

The InChIKey is QUQFHRNSTQHMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S2/c1-11-15-14(6-3-7-18(15)26-8-9-27-18)25-16(11)17(24)23-13-5-2-4-12(10-13)19(20,21)22/h2,4-5,10H,3,6-9H2,1H3,(H,23,24).

What are the key properties of 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).