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

C22H19Cl2F3N2O2S — CID 169098501

IUPAC4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
SMILESCc1cc(C2=CNC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C22H19Cl2F3N2O2S/c1-12-4-13(2-3-19(12)20(30)29-18-10-32(31)11-18)14-8-21(28-9-14,22(25,26)27)15-5-16(23)7-17(24)6-15/h2-7,9,18,28H,8,10-11H2,1H3,(H,29,30)
InChIKeyHWKVQBWSSROVPG-UHFFFAOYSA-N
MW503.37 g/mol
LogP4.95
Rot. Bonds4

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

4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide (PubChem CID 169098501) has the molecular formula C22H19Cl2F3N2O2S and a molecular weight of 503.37 g/mol. Its IUPAC name is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
PubChem CID169098501
Molecular FormulaC22H19Cl2F3N2O2S
Molecular Weight503.37 g/mol
Exact Mass502.05
IUPAC Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
SMILESCc1cc(C2=CNC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C22H19Cl2F3N2O2S/c1-12-4-13(2-3-19(12)20(30)29-18-10-32(31)11-18)14-8-21(28-9-14,22(25,26)27)15-5-16(23)7-17(24)6-15/h2-7,9,18,28H,8,10-11H2,1H3,(H,29,30)
InChIKeyHWKVQBWSSROVPG-UHFFFAOYSA-N
XLogP4.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 123345182
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118388830
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
CID 53241200
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide
CID 56960753
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
CID 54761563
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide
CID 123257564
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 155415888
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylbenzamide
CID 90134444
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-oxo-2-(2,2,2-trifluoroethyl)oxazinan-5-yl]benzamide
CID 123689308

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide (CID 169098501) is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide.
What is the SMILES notation for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The canonical SMILES for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide is Cc1cc(C2=CNC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)C1.
What is the InChIKey of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The InChIKey is HWKVQBWSSROVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O2S/c1-12-4-13(2-3-19(12)20(30)29-18-10-32(31)11-18)14-8-21(28-9-14,22(25,26)27)15-5-16(23)7-17(24)6-15/h2-7,9,18,28H,8,10-11H2,1H3,(H,29,30).
What are the key properties of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide has a molecular weight of 503.37 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide is sourced from PubChem (CID 169098501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).