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

C15H12ClF3N2O3S — CID 169429138

IUPAC4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cc(C(=O)O)ccc2Cl)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3S/c16-11-2-1-7(14(23)24)3-8(11)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)
InChIKeyRUIYKAXNOFEQOT-UHFFFAOYSA-N
MW392.79 g/mol
LogP3.44
Rot. Bonds4

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

4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 169429138) has the molecular formula C15H12ClF3N2O3S and a molecular weight of 392.79 g/mol. Its IUPAC name is 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID169429138
Molecular FormulaC15H12ClF3N2O3S
Molecular Weight392.79 g/mol
Exact Mass392.02
IUPAC Name4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cc(C(=O)O)ccc2Cl)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3S/c16-11-2-1-7(14(23)24)3-8(11)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)
InChIKeyRUIYKAXNOFEQOT-UHFFFAOYSA-N
XLogP3.44
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid (CID 169429138) is 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid is N#CC1C(SCc2cc(C(=O)O)ccc2Cl)NC(=O)CC1C(F)(F)F.
What is the InChIKey of 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is RUIYKAXNOFEQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3S/c16-11-2-1-7(14(23)24)3-8(11)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 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 392.79 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).