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

C20H20FN3O2 — CID 68892637

IUPAC(2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cc(-c3cccc(C#N)c3)ccc2F)CCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-18-10-17(5-6-19(18)21)16-4-2-3-15(9-16)11-22/h2-6,9-10,14H,7-8,12-13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyQTKUOIWLJUVKNL-AWEZNQCLSA-N
MW353.40 g/mol
LogP3.55
Rot. Bonds3

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

(2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 68892637) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID68892637
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cc(-c3cccc(C#N)c3)ccc2F)CCN1C(=O)O
InChIInChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-18-10-17(5-6-19(18)21)16-4-2-3-15(9-16)11-22/h2-6,9-10,14H,7-8,12-13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyQTKUOIWLJUVKNL-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

Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
4-[Bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 44593852
Methyl 4-[[2-(2-fluorophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134802764
Ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 1044024
1-[4-[(4-Fluorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 46115416
(3R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599026
(3S)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599027
(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599028
(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599029
(3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599030
(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599031
Tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate
CID 20794951

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 68892637) is (2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2cc(-c3cccc(C#N)c3)ccc2F)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is QTKUOIWLJUVKNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-14-12-23(7-8-24(14)20(25)26)13-18-10-17(5-6-19(18)21)16-4-2-3-15(9-16)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-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[5-(3-cyanophenyl)-2-fluorophenyl]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-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68892637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).