2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid

C23H27FN2O3 — CID 90898771

IUPAC2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COCC=CCN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O3/c24-21-10-8-20(9-11-21)23(19-6-2-1-3-7-19)26-15-13-25(14-16-26)12-4-5-17-29-18-22(27)28/h1-11,23H,12-18H2,(H,27,28)/t23-/m1/s1
InChIKeyURCCTDRTEHKTGQ-HSZRJFAPSA-N
MW398.48 g/mol
LogP3.19
Rot. Bonds9

About 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid

2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid (PubChem CID 90898771) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
PubChem CID90898771
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COCC=CCN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O3/c24-21-10-8-20(9-11-21)23(19-6-2-1-3-7-19)26-15-13-25(14-16-26)12-4-5-17-29-18-22(27)28/h1-11,23H,12-18H2,(H,27,28)/t23-/m1/s1
InChIKeyURCCTDRTEHKTGQ-HSZRJFAPSA-N
XLogP3.19
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride
CID 66917950
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 91533912
(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-en-1-ol
CID 66917960
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
(E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 66918222
methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
CID 66918015
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid (CID 90898771) is 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid is O=C(O)COCC=CCN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid?
The InChIKey is URCCTDRTEHKTGQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-21-10-8-20(9-11-21)23(19-6-2-1-3-7-19)26-15-13-25(14-16-26)12-4-5-17-29-18-22(27)28/h1-11,23H,12-18H2,(H,27,28)/t23-/m1/s1.
What are the key properties of 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid?
2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid has a molecular weight of 398.48 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 90898771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).