methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate

C20H19F4NO3S — CID 170693447

IUPACmethyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)Cc1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C20H19F4NO3S/c1-12-7-16(21)14(8-17(12)29-11-20(22,23)24)9-18(26)25-10-13-5-3-4-6-15(13)19(27)28-2/h3-8H,9-11H2,1-2H3,(H,25,26)
InChIKeyBMCUXSQOLZUXRQ-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate

methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate (PubChem CID 170693447) has the molecular formula C20H19F4NO3S and a molecular weight of 429.44 g/mol. Its IUPAC name is methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
PubChem CID170693447
Molecular FormulaC20H19F4NO3S
Molecular Weight429.44 g/mol
Exact Mass429.10
IUPAC Namemethyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)Cc1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C20H19F4NO3S/c1-12-7-16(21)14(8-17(12)29-11-20(22,23)24)9-18(26)25-10-13-5-3-4-6-15(13)19(27)28-2/h3-8H,9-11H2,1-2H3,(H,25,26)
InChIKeyBMCUXSQOLZUXRQ-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
CID 170693441
5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate
CID 43048401
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
CID 113472107
methyl 2-[[[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]amino]methyl]benzoate
CID 166434608
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 2-[[3-[(2-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945478
[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
CID 67083581
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
2-(2-fluorophenyl)-N-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]acetamide
CID 112992093
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate (CID 170693447) is methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccccc1CNC(=O)Cc1cc(SCC(F)(F)F)c(C)cc1F.
What is the InChIKey of methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate?
The InChIKey is BMCUXSQOLZUXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO3S/c1-12-7-16(21)14(8-17(12)29-11-20(22,23)24)9-18(26)25-10-13-5-3-4-6-15(13)19(27)28-2/h3-8H,9-11H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate?
methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate has a molecular weight of 429.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 170693447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).