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

C20H20FN3O2 — CID 69347140

IUPAC(2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@]1(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CNCCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-20(13-23-7-8-24(20)19(25)26)11-14-3-2-4-15(9-14)16-5-6-18(21)17(10-16)12-22/h2-6,9-10,23H,7-8,11,13H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyKCACNUBJGTZTGP-FQEVSTJZSA-N
MW353.40 g/mol
LogP3.25
Rot. Bonds3

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

(2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 69347140) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID69347140
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@]1(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CNCCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-20(13-23-7-8-24(20)19(25)26)11-14-3-2-4-15(9-14)16-5-6-18(21)17(10-16)12-22/h2-6,9-10,23H,7-8,11,13H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyKCACNUBJGTZTGP-FQEVSTJZSA-N
XLogP3.25
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 69347140) is (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@]1(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CNCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is KCACNUBJGTZTGP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-20(13-23-7-8-24(20)19(25)26)11-14-3-2-4-15(9-14)16-5-6-18(21)17(10-16)12-22/h2-6,9-10,23H,7-8,11,13H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69347140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).