[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate

C43H43Cl2F3N2O4SSi — CID 158424768

IUPAC[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.CSC(=NC[Si](C)(C)C)c1ccc(COC(C)=O)c2ccccc12
InChIInChI=1S/C24H18Cl2F3NO2.C19H25NO2SSi/c1-14(31)32-12-15-6-7-21(20-5-3-2-4-19(15)20)22-11-23(13-30-22,24(27,28)29)16-8-17(25)10-18(26)9-16;1-14(21)22-12-15-10-11-18(17-9-7-6-8-16(15)17)19(23-2)20-13-24(3,4)5/h2-10H,11-13H2,1H3;6-11H,12-13H2,1-5H3
InChIKeyHAXMYHNXIIZVHM-UHFFFAOYSA-N
MW839.88 g/mol
LogP11.79
Rot. Bonds9

About [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate

[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate (PubChem CID 158424768) has the molecular formula C43H43Cl2F3N2O4SSi and a molecular weight of 839.88 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate
PubChem CID158424768
Molecular FormulaC43H43Cl2F3N2O4SSi
Molecular Weight839.88 g/mol
Exact Mass838.20
IUPAC Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.CSC(=NC[Si](C)(C)C)c1ccc(COC(C)=O)c2ccccc12
InChIInChI=1S/C24H18Cl2F3NO2.C19H25NO2SSi/c1-14(31)32-12-15-6-7-21(20-5-3-2-4-19(15)20)22-11-23(13-30-22,24(27,28)29)16-8-17(25)10-18(26)9-16;1-14(21)22-12-15-10-11-18(17-9-7-6-8-16(15)17)19(23-2)20-13-24(3,4)5/h2-10H,11-13H2,1H3;6-11H,12-13H2,1-5H3
InChIKeyHAXMYHNXIIZVHM-UHFFFAOYSA-N
XLogP11.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.88
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
CID 58092093
[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate;[2-bromo-4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]phenyl]methyl acetate
CID 157548648
[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanol;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
CID 159438856

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate (CID 158424768) is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.CSC(=NC[Si](C)(C)C)c1ccc(COC(C)=O)c2ccccc12.
What is the InChIKey of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate?
The InChIKey is HAXMYHNXIIZVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3NO2.C19H25NO2SSi/c1-14(31)32-12-15-6-7-21(20-5-3-2-4-19(15)20)22-11-23(13-30-22,24(27,28)29)16-8-17(25)10-18(26)9-16;1-14(21)22-12-15-10-11-18(17-9-7-6-8-16(15)17)19(23-2)20-13-24(3,4)5/h2-10H,11-13H2,1H3;6-11H,12-13H2,1-5H3.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate?
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate has a molecular weight of 839.88 g/mol, XLogP of 11.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate;[4-[C-methylsulfanyl-N-(trimethylsilylmethyl)carbonimidoyl]naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 158424768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).