3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid

C20H17FN2O3S — CID 169429165

IUPAC3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)C(F)C1c1ccccc1
InChIInChI=1S/C20H17FN2O3S/c21-17-16(13-6-2-1-3-7-13)15(10-22)19(23-18(17)24)27-11-12-5-4-8-14(9-12)20(25)26/h1-9,15-17,19H,11H2,(H,23,24)(H,25,26)
InChIKeyINLWKJSFADTLAW-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.34
Rot. Bonds5

About 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid

3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 169429165) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID169429165
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)C(F)C1c1ccccc1
InChIInChI=1S/C20H17FN2O3S/c21-17-16(13-6-2-1-3-7-13)15(10-22)19(23-18(17)24)27-11-12-5-4-8-14(9-12)20(25)26/h1-9,15-17,19H,11H2,(H,23,24)(H,25,26)
InChIKeyINLWKJSFADTLAW-UHFFFAOYSA-N
XLogP3.34
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid (CID 169429165) is 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid is N#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)C(F)C1c1ccccc1.
What is the InChIKey of 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is INLWKJSFADTLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c21-17-16(13-6-2-1-3-7-13)15(10-22)19(23-18(17)24)27-11-12-5-4-8-14(9-12)20(25)26/h1-9,15-17,19H,11H2,(H,23,24)(H,25,26).
What are the key properties of 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).