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

C23H21Cl2F3N2O3S — CID 118219262

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C)CS(=O)(=O)C1
InChIInChI=1S/C23H21Cl2F3N2O3S/c1-13-5-14(3-4-18(13)20(31)30-21(2)11-34(32,33)12-21)19-9-22(10-29-19,23(26,27)28)15-6-16(24)8-17(25)7-15/h3-8H,9-12H2,1-2H3,(H,30,31)
InChIKeyMXORHPRLRAZCOQ-UHFFFAOYSA-N
MW533.40 g/mol
LogP4.91
Rot. Bonds4

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

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide (PubChem CID 118219262) has the molecular formula C23H21Cl2F3N2O3S and a molecular weight of 533.40 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
PubChem CID118219262
Molecular FormulaC23H21Cl2F3N2O3S
Molecular Weight533.40 g/mol
Exact Mass532.06
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C)CS(=O)(=O)C1
InChIInChI=1S/C23H21Cl2F3N2O3S/c1-13-5-14(3-4-18(13)20(31)30-21(2)11-34(32,33)12-21)19-9-22(10-29-19,23(26,27)28)15-6-16(24)8-17(25)7-15/h3-8H,9-12H2,1-2H3,(H,30,31)
InChIKeyMXORHPRLRAZCOQ-UHFFFAOYSA-N
XLogP4.91
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide (CID 118219262) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C)CS(=O)(=O)C1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
The InChIKey is MXORHPRLRAZCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O3S/c1-13-5-14(3-4-18(13)20(31)30-21(2)11-34(32,33)12-21)19-9-22(10-29-19,23(26,27)28)15-6-16(24)8-17(25)7-15/h3-8H,9-12H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide has a molecular weight of 533.40 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-methyl-1,1-dioxothietan-3-yl)benzamide is sourced from PubChem (CID 118219262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).