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

C22H19Cl2F3N2OS — CID 66655309

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C22H19Cl2F3N2OS/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)
InChIKeyYYUJTJLNFPRUKD-UHFFFAOYSA-N
MW487.37 g/mol
LogP5.84
Rot. Bonds4

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

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 66655309) has the molecular formula C22H19Cl2F3N2OS and a molecular weight of 487.37 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID66655309
Molecular FormulaC22H19Cl2F3N2OS
Molecular Weight487.37 g/mol
Exact Mass486.05
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C22H19Cl2F3N2OS/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)
InChIKeyYYUJTJLNFPRUKD-UHFFFAOYSA-N
XLogP5.84
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide (CID 66655309) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is YYUJTJLNFPRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2OS/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 487.37 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 66655309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).