5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid

C15H12F4N2O3S — CID 169429156

IUPAC5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
SMILESN#CC1C(SCc2ccc(F)c(C(=O)O)c2)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H12F4N2O3S/c16-11-2-1-7(3-8(11)14(23)24)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-3,9-10,13H,4,6H2,(H,21,22)(H,23,24)
InChIKeyDAOQGWVBSRFBHL-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.92
Rot. Bonds4

About 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid

5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 169429156) has the molecular formula C15H12F4N2O3S and a molecular weight of 376.33 g/mol. Its IUPAC name is 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID169429156
Molecular FormulaC15H12F4N2O3S
Molecular Weight376.33 g/mol
Exact Mass376.05
IUPAC Name5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
SMILESN#CC1C(SCc2ccc(F)c(C(=O)O)c2)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H12F4N2O3S/c16-11-2-1-7(3-8(11)14(23)24)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-3,9-10,13H,4,6H2,(H,21,22)(H,23,24)
InChIKeyDAOQGWVBSRFBHL-UHFFFAOYSA-N
XLogP2.92
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

4-Chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429138
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid
CID 169429154
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
CID 169429155
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 169429157
3-[(3-Cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429165
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
CID 169429179
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429143
3-[(3-Cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429150
3-[(3-Cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429158
3-[(3-Cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429159
3-[[3-Cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429160
3-[[3-Cyano-4-(4-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429164

Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid (CID 169429156) is 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid is N#CC1C(SCc2ccc(F)c(C(=O)O)c2)NC(=O)CC1C(F)(F)F.
What is the InChIKey of 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is DAOQGWVBSRFBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O3S/c16-11-2-1-7(3-8(11)14(23)24)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-3,9-10,13H,4,6H2,(H,21,22)(H,23,24).
What are the key properties of 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid has a molecular weight of 376.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 169429156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).