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

C24H28FN3O2 — CID 67101213

IUPAC(2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)CN(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CCN1C(=O)O
InChIInChI=1S/C24H28FN3O2/c1-23(2,3)24(4)16-27(10-11-28(24)22(29)30)15-17-6-5-7-18(12-17)19-8-9-21(25)20(13-19)14-26/h5-9,12-13H,10-11,15-16H2,1-4H3,(H,29,30)/t24-/m1/s1
InChIKeyLMZHMKOPFCHBPL-XMMPIXPASA-N
MW409.51 g/mol
LogP4.96
Rot. Bonds3

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

(2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67101213) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID67101213
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)CN(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CCN1C(=O)O
InChIInChI=1S/C24H28FN3O2/c1-23(2,3)24(4)16-27(10-11-28(24)22(29)30)15-17-6-5-7-18(12-17)19-8-9-21(25)20(13-19)14-26/h5-9,12-13H,10-11,15-16H2,1-4H3,(H,29,30)/t24-/m1/s1
InChIKeyLMZHMKOPFCHBPL-XMMPIXPASA-N
XLogP4.96
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 67101213) is (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CC(C)(C)[C@@]1(C)CN(Cc2cccc(-c3ccc(F)c(C#N)c3)c2)CCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is LMZHMKOPFCHBPL-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-23(2,3)24(4)16-27(10-11-28(24)22(29)30)15-17-6-5-7-18(12-17)19-8-9-21(25)20(13-19)14-26/h5-9,12-13H,10-11,15-16H2,1-4H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 409.51 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67101213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).