2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

C22H18Cl3F3N2O2S — CID 58270997

IUPAC2-methyl-N-(1-oxothietan-3-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)NC1CS(=O)C1
InChIInChI=1S/C22H18Cl3F3N2O2S/c1-11-4-12(2-3-15(11)20(31)30-14-8-33(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)
InChIKeyXHGRAVHMXQNIEB-UHFFFAOYSA-N
MW537.82 g/mol
LogP5.51
Rot. Bonds4

About 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (PubChem CID 58270997) has the molecular formula C22H18Cl3F3N2O2S and a molecular weight of 537.82 g/mol. Its IUPAC name is 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
PubChem CID58270997
Molecular FormulaC22H18Cl3F3N2O2S
Molecular Weight537.82 g/mol
Exact Mass536.01
IUPAC Name2-methyl-N-(1-oxothietan-3-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)NC1CS(=O)C1
InChIInChI=1S/C22H18Cl3F3N2O2S/c1-11-4-12(2-3-15(11)20(31)30-14-8-33(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)
InChIKeyXHGRAVHMXQNIEB-UHFFFAOYSA-N
XLogP5.51
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 55.51
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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Related Compounds

4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 54759939
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide
CID 25144609
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44512360
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide
CID 44512362
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 52912213
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 53355389
4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 53378094
4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 53378095
4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 54759938
N-[2-oxo-2-(thietan-3-ylamino)ethyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
CID 58270964
N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
CID 58270972
2-methyl-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzamide
CID 58270978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The IUPAC name of 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (CID 58270997) is 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.
What is the SMILES notation for 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The canonical SMILES for 2-methyl-N-(1-oxothietan-3-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)NC1CS(=O)C1.
What is the InChIKey of 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The InChIKey is XHGRAVHMXQNIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N2O2S/c1-11-4-12(2-3-15(11)20(31)30-14-8-33(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-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide has a molecular weight of 537.82 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is sourced from PubChem (CID 58270997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).