2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide

C23H20Cl3F3N2OS — CID 87091656

IUPAC2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCSCC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H20Cl3F3N2OS/c1-33-10-20(32)31-18-5-3-12-6-13(2-4-15(12)18)19-9-22(11-30-19,23(27,28)29)14-7-16(24)21(26)17(25)8-14/h2,4,6-8,18H,3,5,9-11H2,1H3,(H,31,32)
InChIKeyJABMLKLANMHJBZ-UHFFFAOYSA-N
MW535.85 g/mol
LogP6.81
Rot. Bonds5

About 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide

2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide (PubChem CID 87091656) has the molecular formula C23H20Cl3F3N2OS and a molecular weight of 535.85 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
PubChem CID87091656
Molecular FormulaC23H20Cl3F3N2OS
Molecular Weight535.85 g/mol
Exact Mass534.03
IUPAC Name2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCSCC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H20Cl3F3N2OS/c1-33-10-20(32)31-18-5-3-12-6-13(2-4-15(12)18)19-9-22(11-30-19,23(27,28)29)14-7-16(24)21(26)17(25)8-14/h2,4,6-8,18H,3,5,9-11H2,1H3,(H,31,32)
InChIKeyJABMLKLANMHJBZ-UHFFFAOYSA-N
XLogP6.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.85
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide (CID 87091656) is 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide is CSCC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
The InChIKey is JABMLKLANMHJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2OS/c1-33-10-20(32)31-18-5-3-12-6-13(2-4-15(12)18)19-9-22(11-30-19,23(27,28)29)14-7-16(24)21(26)17(25)8-14/h2,4,6-8,18H,3,5,9-11H2,1H3,(H,31,32).
What are the key properties of 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide has a molecular weight of 535.85 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide is sourced from PubChem (CID 87091656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).