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

C16H15F3N2O3S — CID 169429179

IUPAC3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CSC1NC(=O)CC(C(F)(F)F)C1C#N
InChIInChI=1S/C16H15F3N2O3S/c1-8-2-3-9(15(23)24)4-10(8)7-25-14-11(6-20)12(16(17,18)19)5-13(22)21-14/h2-4,11-12,14H,5,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyMHOVKVSPADZSHD-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.09
Rot. Bonds4

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

3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid (PubChem CID 169429179) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
PubChem CID169429179
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CSC1NC(=O)CC(C(F)(F)F)C1C#N
InChIInChI=1S/C16H15F3N2O3S/c1-8-2-3-9(15(23)24)4-10(8)7-25-14-11(6-20)12(16(17,18)19)5-13(22)21-14/h2-4,11-12,14H,5,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyMHOVKVSPADZSHD-UHFFFAOYSA-N
XLogP3.09
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic 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
5-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 169429156
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]benzoic acid
CID 169429143
3-[(3-Cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429150
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
3-[[3-Cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429170

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid (CID 169429179) is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1CSC1NC(=O)CC(C(F)(F)F)C1C#N.
What is the InChIKey of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
The InChIKey is MHOVKVSPADZSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-8-2-3-9(15(23)24)4-10(8)7-25-14-11(6-20)12(16(17,18)19)5-13(22)21-14/h2-4,11-12,14H,5,7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid has a molecular weight of 372.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid is sourced from PubChem (CID 169429179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).