2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

C22H18Cl3F3N2O3S — CID 155415888

IUPAC2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COS(=O)C1
InChIInChI=1S/C22H18Cl3F3N2O3S/c1-11-4-12(2-3-15(11)20(31)30-14-8-33-34(32)9-14)18-7-21(10-29-18,22(26,27)28)13-5-16(23)19(25)17(24)6-13/h2-6,14H,7-10H2,1H3,(H,30,31)
InChIKeyLARPYAOYKXASBR-UHFFFAOYSA-N
MW553.82 g/mol
LogP5.44
Rot. Bonds4

About 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (PubChem CID 155415888) has the molecular formula C22H18Cl3F3N2O3S and a molecular weight of 553.82 g/mol. Its IUPAC name is 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
PubChem CID155415888
Molecular FormulaC22H18Cl3F3N2O3S
Molecular Weight553.82 g/mol
Exact Mass552.01
IUPAC Name2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COS(=O)C1
InChIInChI=1S/C22H18Cl3F3N2O3S/c1-11-4-12(2-3-15(11)20(31)30-14-8-33-34(32)9-14)18-7-21(10-29-18,22(26,27)28)13-5-16(23)19(25)17(24)6-13/h2-6,14H,7-10H2,1H3,(H,30,31)
InChIKeyLARPYAOYKXASBR-UHFFFAOYSA-N
XLogP5.44
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The IUPAC name of 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (CID 155415888) is 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.
What is the SMILES notation for 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The canonical SMILES for 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COS(=O)C1.
What is the InChIKey of 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The InChIKey is LARPYAOYKXASBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N2O3S/c1-11-4-12(2-3-15(11)20(31)30-14-8-33-34(32)9-14)18-7-21(10-29-18,22(26,27)28)13-5-16(23)19(25)17(24)6-13/h2-6,14H,7-10H2,1H3,(H,30,31).
What are the key properties of 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide has a molecular weight of 553.82 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is sourced from PubChem (CID 155415888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).