methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate

C21H22F3NO3S — CID 66679947

IUPACmethyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCCC(=O)N(C)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3S/c1-25(14-16-6-3-4-7-18(16)21(22,23)24)19(26)8-5-13-29-17-11-9-15(10-12-17)20(27)28-2/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3
InChIKeyXHSYXUUKSBHWSA-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.02
Rot. Bonds8

About methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate

methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate (PubChem CID 66679947) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate
PubChem CID66679947
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Namemethyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCCC(=O)N(C)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3S/c1-25(14-16-6-3-4-7-18(16)21(22,23)24)19(26)8-5-13-29-17-11-9-15(10-12-17)20(27)28-2/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3
InChIKeyXHSYXUUKSBHWSA-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
Methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3394424
Methyl 2-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}carbonyl)benzoate
CID 46992722
Methyl 4-((thiophen-3-ylmethyl)(2,2,2-trifluoroethyl)carbamoyl)benzoate
CID 49717084
Methyl 4-(2-(3-fluorophenyl)thiazolidine-3-carbonyl)benzoate
CID 86264776
methyl p-{[(S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]carbonyl}benzoate
CID 100038070
Methyl 4-({4-[(5-fluoro-2-methoxybenzyl)methylamino]-4-oxobutyl}thio)benzoate
CID 66679362
Methyl 4-[(2-phenylsulfanylpropanoylamino)methyl]benzoate
CID 16298128
1'-(2-(4-(isopropylthio)phenyl)acetyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 72719181
methyl p-{[(S)-7-(o-tolyl)-1,4-thiazepan-4-yl]carbonyl}benzoate
CID 99878754
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2547317
Methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate
CID 24731901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate (CID 66679947) is methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate is COC(=O)c1ccc(SCCCC(=O)N(C)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate?
The InChIKey is XHSYXUUKSBHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-25(14-16-6-3-4-7-18(16)21(22,23)24)19(26)8-5-13-29-17-11-9-15(10-12-17)20(27)28-2/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3.
What are the key properties of methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate?
methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate has a molecular weight of 425.47 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-4-oxobutyl]sulfanylbenzoate is sourced from PubChem (CID 66679947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).