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

C15H12F4N2O3S — CID 169429157

IUPAC3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2F)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H12F4N2O3S/c16-12-7(2-1-3-8(12)14(23)24)6-25-13-9(5-20)10(15(17,18)19)4-11(22)21-13/h1-3,9-10,13H,4,6H2,(H,21,22)(H,23,24)
InChIKeyPJAIBRPDZBWFBN-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.92
Rot. Bonds4

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

3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 169429157) has the molecular formula C15H12F4N2O3S and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID169429157
Molecular FormulaC15H12F4N2O3S
Molecular Weight376.33 g/mol
Exact Mass376.05
IUPAC Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2F)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H12F4N2O3S/c16-12-7(2-1-3-8(12)14(23)24)6-25-13-9(5-20)10(15(17,18)19)4-11(22)21-13/h1-3,9-10,13H,4,6H2,(H,21,22)(H,23,24)
InChIKeyPJAIBRPDZBWFBN-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid (CID 169429157) is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid is N#CC1C(SCc2cccc(C(=O)O)c2F)NC(=O)CC1C(F)(F)F.
What is the InChIKey of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is PJAIBRPDZBWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O3S/c16-12-7(2-1-3-8(12)14(23)24)6-25-13-9(5-20)10(15(17,18)19)4-11(22)21-13/h1-3,9-10,13H,4,6H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid?
3-[[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 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 169429157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).