2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C24H36FN3O3 — CID 28959910

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H36FN3O3/c1-24(2,3)23(31)28-11-9-18(16-22(29)30)19(17-28)8-10-26-12-14-27(15-13-26)21-6-4-20(25)5-7-21/h4-7,18-19H,8-17H2,1-3H3,(H,29,30)/t18-,19-/m0/s1
InChIKeyGQXDRNYGTYXIRH-OALUTQOASA-N
MW433.57 g/mol
LogP3.32
Rot. Bonds6

About 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959910) has the molecular formula C24H36FN3O3 and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959910
Molecular FormulaC24H36FN3O3
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H36FN3O3/c1-24(2,3)23(31)28-11-9-18(16-22(29)30)19(17-28)8-10-26-12-14-27(15-13-26)21-6-4-20(25)5-7-21/h4-7,18-19H,8-17H2,1-3H3,(H,29,30)/t18-,19-/m0/s1
InChIKeyGQXDRNYGTYXIRH-OALUTQOASA-N
XLogP3.32
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic 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 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959910) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is GQXDRNYGTYXIRH-OALUTQOASA-N. The full InChI is InChI=1S/C24H36FN3O3/c1-24(2,3)23(31)28-11-9-18(16-22(29)30)19(17-28)8-10-26-12-14-27(15-13-26)21-6-4-20(25)5-7-21/h4-7,18-19H,8-17H2,1-3H3,(H,29,30)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 433.57 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).