(2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C20H20FN3O2 — CID 68958057

IUPAC(2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cccc(-c3cc(C#N)ccc3F)c2)CCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-16-3-2-4-17(9-16)18-10-15(11-22)5-6-19(18)21/h2-6,9-10,14H,7-8,12-13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyJSAQLIWMVHCHRR-AWEZNQCLSA-N
MW353.40 g/mol
LogP3.55
Rot. Bonds3

About (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 68958057) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID68958057
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cccc(-c3cc(C#N)ccc3F)c2)CCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-16-3-2-4-17(9-16)18-10-15(11-22)5-6-19(18)21/h2-6,9-10,14H,7-8,12-13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyJSAQLIWMVHCHRR-AWEZNQCLSA-N
XLogP3.55
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 68958057) is (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2cccc(-c3cc(C#N)ccc3F)c2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is JSAQLIWMVHCHRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-16-3-2-4-17(9-16)18-10-15(11-22)5-6-19(18)21/h2-6,9-10,14H,7-8,12-13H2,1H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-(5-cyano-2-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68958057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).