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

C20H20FN3O2 — CID 68892390

IUPAC(2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-15-3-2-4-16(9-15)17-5-6-19(21)18(10-17)11-22/h2-6,9-10,14H,7-8,12-13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyAHVUIQHMHHRQBZ-AWEZNQCLSA-N
MW353.40 g/mol
LogP3.55
Rot. Bonds3

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

(2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 68892390) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID68892390
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-15-3-2-4-16(9-15)17-5-6-19(21)18(10-17)11-22/h2-6,9-10,14H,7-8,12-13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyAHVUIQHMHHRQBZ-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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Related Compounds

5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
(2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 87522034
(2S)-2-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 69347140
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 140942758
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
CID 67526097
4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66721483

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 68892390) is (2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is AHVUIQHMHHRQBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-15-3-2-4-16(9-15)17-5-6-19(21)18(10-17)11-22/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-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[3-(3-cyano-4-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-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68892390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).