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

C27H34FN3O4 — CID 28959913

IUPAC2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34FN3O4/c28-23-6-8-24(9-7-23)30-16-14-29(15-17-30)12-10-22-19-31(13-11-21(22)18-27(33)34)26(32)20-35-25-4-2-1-3-5-25/h1-9,21-22H,10-20H2,(H,33,34)/t21-,22-/m0/s1
InChIKeyNATMVGDXRKTYMQ-VXKWHMMOSA-N
MW483.58 g/mol
LogP3.36
Rot. Bonds9

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

2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid (PubChem CID 28959913) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
PubChem CID28959913
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34FN3O4/c28-23-6-8-24(9-7-23)30-16-14-29(15-17-30)12-10-22-19-31(13-11-21(22)18-27(33)34)26(32)20-35-25-4-2-1-3-5-25/h1-9,21-22H,10-20H2,(H,33,34)/t21-,22-/m0/s1
InChIKeyNATMVGDXRKTYMQ-VXKWHMMOSA-N
XLogP3.36
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)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-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74576902
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959865
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313352
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
2-[1-acetyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576998
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55885131
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113079057
1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
CID 28959506
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid (CID 28959913) is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)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-phenoxyacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid?
The InChIKey is NATMVGDXRKTYMQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34FN3O4/c28-23-6-8-24(9-7-23)30-16-14-29(15-17-30)12-10-22-19-31(13-11-21(22)18-27(33)34)26(32)20-35-25-4-2-1-3-5-25/h1-9,21-22H,10-20H2,(H,33,34)/t21-,22-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid has a molecular weight of 483.58 g/mol, XLogP of 3.36, 9 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-phenoxyacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).