1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone

C23H20Cl2F3NO3S — CID 58270967

IUPAC1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CS(=O)(=O)C1
InChIInChI=1S/C23H20Cl2F3NO3S/c1-13-4-15(2-3-19(13)21(30)5-14-10-33(31,32)11-14)20-9-22(12-29-20,23(26,27)28)16-6-17(24)8-18(25)7-16/h2-4,6-8,14H,5,9-12H2,1H3
InChIKeyHPHBYCJNCOXNQT-UHFFFAOYSA-N
MW518.38 g/mol
LogP5.61
Rot. Bonds5

About 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone

1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone (PubChem CID 58270967) has the molecular formula C23H20Cl2F3NO3S and a molecular weight of 518.38 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone
PubChem CID58270967
Molecular FormulaC23H20Cl2F3NO3S
Molecular Weight518.38 g/mol
Exact Mass517.05
IUPAC Name1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CS(=O)(=O)C1
InChIInChI=1S/C23H20Cl2F3NO3S/c1-13-4-15(2-3-19(13)21(30)5-14-10-33(31,32)11-14)20-9-22(12-29-20,23(26,27)28)16-6-17(24)8-18(25)7-16/h2-4,6-8,14H,5,9-12H2,1H3
InChIKeyHPHBYCJNCOXNQT-UHFFFAOYSA-N
XLogP5.61
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone (CID 58270967) is 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CS(=O)(=O)C1.
What is the InChIKey of 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone?
The InChIKey is HPHBYCJNCOXNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO3S/c1-13-4-15(2-3-19(13)21(30)5-14-10-33(31,32)11-14)20-9-22(12-29-20,23(26,27)28)16-6-17(24)8-18(25)7-16/h2-4,6-8,14H,5,9-12H2,1H3.
What are the key properties of 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone?
1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone has a molecular weight of 518.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 58270967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).