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

C26H33FN4O3 — CID 25313370

IUPAC2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H33FN4O3/c27-22-6-8-24(9-7-22)30-16-14-29(15-17-30)12-10-21-19-31(13-11-20(21)18-25(32)33)26(34)28-23-4-2-1-3-5-23/h1-9,20-21H,10-19H2,(H,28,34)(H,32,33)/t20-,21-/m0/s1
InChIKeyZATDMHARTKESQJ-SFTDATJTSA-N
MW468.57 g/mol
LogP3.98
Rot. Bonds7

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

2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 25313370) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID25313370
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H33FN4O3/c27-22-6-8-24(9-7-22)30-16-14-29(15-17-30)12-10-21-19-31(13-11-20(21)18-25(32)33)26(34)28-23-4-2-1-3-5-23/h1-9,20-21H,10-19H2,(H,28,34)(H,32,33)/t20-,21-/m0/s1
InChIKeyZATDMHARTKESQJ-SFTDATJTSA-N
XLogP3.98
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (CID 25313370) is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)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-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is ZATDMHARTKESQJ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H33FN4O3/c27-22-6-8-24(9-7-22)30-16-14-29(15-17-30)12-10-21-19-31(13-11-20(21)18-25(32)33)26(34)28-23-4-2-1-3-5-23/h1-9,20-21H,10-19H2,(H,28,34)(H,32,33)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 468.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(phenylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).