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

C22H32FN3O4 — CID 25313363

IUPAC2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C22H32FN3O4/c1-30-16-21(27)26-9-7-17(14-22(28)29)18(15-26)6-8-24-10-12-25(13-11-24)20-4-2-19(23)3-5-20/h2-5,17-18H,6-16H2,1H3,(H,28,29)/t17-,18-/m0/s1
InChIKeyLDLMKDZTKIOPHX-ROUUACIJSA-N
MW421.51 g/mol
LogP1.92
Rot. Bonds8

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

2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid (PubChem CID 25313363) has the molecular formula C22H32FN3O4 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
PubChem CID25313363
Molecular FormulaC22H32FN3O4
Molecular Weight421.51 g/mol
Exact Mass421.24
IUPAC Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C22H32FN3O4/c1-30-16-21(27)26-9-7-17(14-22(28)29)18(15-26)6-8-24-10-12-25(13-11-24)20-4-2-19(23)3-5-20/h2-5,17-18H,6-16H2,1H3,(H,28,29)/t17-,18-/m0/s1
InChIKeyLDLMKDZTKIOPHX-ROUUACIJSA-N
XLogP1.92
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)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

Related Compounds

5-[4-(4-Fluorophenyl)piperazine-1-carbonyl]-6-(methoxymethyl)-1-methylpiperidin-2-one
CID 124049165
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313281
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313288
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313291
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313302
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313316
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313359
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959910
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959922
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959926
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959933

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid (CID 25313363) is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid is COCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
The InChIKey is LDLMKDZTKIOPHX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32FN3O4/c1-30-16-21(27)26-9-7-17(14-22(28)29)18(15-26)6-8-24-10-12-25(13-11-24)20-4-2-19(23)3-5-20/h2-5,17-18H,6-16H2,1H3,(H,28,29)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid has a molecular weight of 421.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).