3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid

C23H20F3NO3S — CID 70203945

IUPAC3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2cccc(CCNC(=O)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)18-6-2-5-17(13-18)22(30)27-11-9-16-4-1-3-15-7-8-19(14-20(15)16)31-12-10-21(28)29/h1-8,13-14H,9-12H2,(H,27,30)(H,28,29)
InChIKeyIKPBIVNOMQAAIG-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.40
Rot. Bonds8

About 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid

3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid (PubChem CID 70203945) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid
PubChem CID70203945
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2cccc(CCNC(=O)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)18-6-2-5-17(13-18)22(30)27-11-9-16-4-1-3-15-7-8-19(14-20(15)16)31-12-10-21(28)29/h1-8,13-14H,9-12H2,(H,27,30)(H,28,29)
InChIKeyIKPBIVNOMQAAIG-UHFFFAOYSA-N
XLogP5.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
N-(2-quinolin-2-ylethyl)-3-(trifluoromethyl)benzamide
CID 172890631
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422391
N-(2-sulfamoylethyl)-3-(trifluoromethyl)benzamide
CID 61068183
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
N-(3-hydroxy-3-methylbutyl)-3-(trifluoromethyl)benzamide
CID 91445268
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
N-[(2R)-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 8912081
N-(5-bromo-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 106157920

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid (CID 70203945) is 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid is O=C(O)CCSc1ccc2cccc(CCNC(=O)c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid?
The InChIKey is IKPBIVNOMQAAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c24-23(25,26)18-6-2-5-17(13-18)22(30)27-11-9-16-4-1-3-15-7-8-19(14-20(15)16)31-12-10-21(28)29/h1-8,13-14H,9-12H2,(H,27,30)(H,28,29).
What are the key properties of 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid?
3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid has a molecular weight of 447.48 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 70203945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).