4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid

C27H28F2N2O2 — CID 22180536

IUPAC4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H28F2N2O2/c28-23-9-3-20(4-10-23)26(21-5-11-24(29)12-6-21)2-1-15-30-16-18-31(19-17-30)25-13-7-22(8-14-25)27(32)33/h3-14,26H,1-2,15-19H2,(H,32,33)
InChIKeyPXCBSWHCAFNTGX-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.40
Rot. Bonds8

About 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid

4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid (PubChem CID 22180536) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
PubChem CID22180536
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Name4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H28F2N2O2/c28-23-9-3-20(4-10-23)26(21-5-11-24(29)12-6-21)2-1-15-30-16-18-31(19-17-30)25-13-7-22(8-14-25)27(32)33/h3-14,26H,1-2,15-19H2,(H,32,33)
InChIKeyPXCBSWHCAFNTGX-UHFFFAOYSA-N
XLogP5.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
CID 175746018
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
[1-(4-fluorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67280973
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
CID 134832953
[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium
CID 142804537
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid (CID 22180536) is 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid?
The InChIKey is PXCBSWHCAFNTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c28-23-9-3-20(4-10-23)26(21-5-11-24(29)12-6-21)2-1-15-30-16-18-31(19-17-30)25-13-7-22(8-14-25)27(32)33/h3-14,26H,1-2,15-19H2,(H,32,33).
What are the key properties of 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid?
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid has a molecular weight of 450.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 22180536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).