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

C23H32F3N3O4 — CID 25313291

IUPAC2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C23H32F3N3O4/c1-33-16-21(30)29-8-6-17(13-22(31)32)18(15-29)5-7-27-9-11-28(12-10-27)20-4-2-3-19(14-20)23(24,25)26/h2-4,14,17-18H,5-13,15-16H2,1H3,(H,31,32)/t17-,18-/m0/s1
InChIKeyLXABZWUMIIOSCX-ROUUACIJSA-N
MW471.52 g/mol
LogP2.80
Rot. Bonds8

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

2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313291) has the molecular formula C23H32F3N3O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313291
Molecular FormulaC23H32F3N3O4
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Name2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C23H32F3N3O4/c1-33-16-21(30)29-8-6-17(13-22(31)32)18(15-29)5-7-27-9-11-28(12-10-27)20-4-2-3-19(14-20)23(24,25)26/h2-4,14,17-18H,5-13,15-16H2,1H3,(H,31,32)/t17-,18-/m0/s1
InChIKeyLXABZWUMIIOSCX-ROUUACIJSA-N
XLogP2.80
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]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

Related Compounds

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-phenylacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313295
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-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313320
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)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
CID 25313363
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313291) is 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is COCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is LXABZWUMIIOSCX-ROUUACIJSA-N. The full InChI is InChI=1S/C23H32F3N3O4/c1-33-16-21(30)29-8-6-17(13-22(31)32)18(15-29)5-7-27-9-11-28(12-10-27)20-4-2-3-19(14-20)23(24,25)26/h2-4,14,17-18H,5-13,15-16H2,1H3,(H,31,32)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).