methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate

C22H18F4O2S — CID 59350850

IUPACmethyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(SC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H18F4O2S/c1-13-16(11-21(27)28-2)10-15-5-6-17(23)12-20(15)19(13)9-14-3-7-18(8-4-14)29-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3
InChIKeyVQPIRTFJNWGITC-UHFFFAOYSA-N
MW422.44 g/mol
LogP6.21
Rot. Bonds5

About methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate (PubChem CID 59350850) has the molecular formula C22H18F4O2S and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate
PubChem CID59350850
Molecular FormulaC22H18F4O2S
Molecular Weight422.44 g/mol
Exact Mass422.10
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(SC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H18F4O2S/c1-13-16(11-21(27)28-2)10-15-5-6-17(23)12-20(15)19(13)9-14-3-7-18(8-4-14)29-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3
InChIKeyVQPIRTFJNWGITC-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
CID 143993118
methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
CID 59350813
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid
CID 46205855
7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carboxylic acid
CID 59326734
methyl 2-[4-[4-(3,5-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86694974
3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid
CID 140551756
2-[6-fluoro-3-methyl-4-[(4-pyrimidin-5-ylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46205536
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
CID 162265756
methyl 2-[6-chloro-4-[4-(2,4-difluorophenyl)sulfanylphenyl]-3-methylnaphthalen-2-yl]acetate
CID 86694991
4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
CID 67369572
[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174623527
methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate (CID 59350850) is methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(SC(F)(F)F)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate?
The InChIKey is VQPIRTFJNWGITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O2S/c1-13-16(11-21(27)28-2)10-15-5-6-17(23)12-20(15)19(13)9-14-3-7-18(8-4-14)29-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate has a molecular weight of 422.44 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 59350850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).