2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

C26H32FN3O3 — CID 25313130

IUPAC2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H32FN3O3/c27-23-8-6-20(7-9-23)26(33)30-13-11-21(18-25(31)32)22(19-30)10-12-28-14-16-29(17-15-28)24-4-2-1-3-5-24/h1-9,21-22H,10-19H2,(H,31,32)/t21-,22-/m0/s1
InChIKeySBPQZXNVYOLRKW-VXKWHMMOSA-N
MW453.56 g/mol
LogP3.59
Rot. Bonds7

About 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313130) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID25313130
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H32FN3O3/c27-23-8-6-20(7-9-23)26(33)30-13-11-21(18-25(31)32)22(19-30)10-12-28-14-16-29(17-15-28)24-4-2-1-3-5-24/h1-9,21-22H,10-19H2,(H,31,32)/t21-,22-/m0/s1
InChIKeySBPQZXNVYOLRKW-VXKWHMMOSA-N
XLogP3.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 25313130) is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is SBPQZXNVYOLRKW-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H32FN3O3/c27-23-8-6-20(7-9-23)26(33)30-13-11-21(18-25(31)32)22(19-30)10-12-28-14-16-29(17-15-28)24-4-2-1-3-5-24/h1-9,21-22H,10-19H2,(H,31,32)/t21-,22-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 453.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).