2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid

C31H36F2N2O3S — CID 3072774

IUPAC2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
SMILESO=C(O)COC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N2O3S/c32-26-12-8-24(9-13-26)30(25-10-14-27(33)15-11-25)7-4-16-34-17-19-35(20-18-34)21-28(38-22-31(36)37)23-39-29-5-2-1-3-6-29/h1-3,5-6,8-15,28,30H,4,7,16-23H2,(H,36,37)
InChIKeyIHLNERRHNKLMMF-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.76
Rot. Bonds14

About 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid

2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid (PubChem CID 3072774) has the molecular formula C31H36F2N2O3S and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
PubChem CID3072774
Molecular FormulaC31H36F2N2O3S
Molecular Weight554.70 g/mol
Exact Mass554.24
IUPAC Name2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
SMILESO=C(O)COC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N2O3S/c32-26-12-8-24(9-13-26)30(25-10-14-27(33)15-11-25)7-4-16-34-17-19-35(20-18-34)21-28(38-22-31(36)37)23-39-29-5-2-1-3-6-29/h1-3,5-6,8-15,28,30H,4,7,16-23H2,(H,36,37)
InChIKeyIHLNERRHNKLMMF-UHFFFAOYSA-N
XLogP5.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 3072736
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
CID 3072729
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol
CID 3072758
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate
CID 67846352
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid (CID 3072774) is 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid is O=C(O)COC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid?
The InChIKey is IHLNERRHNKLMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O3S/c32-26-12-8-24(9-13-26)30(25-10-14-27(33)15-11-25)7-4-16-34-17-19-35(20-18-34)21-28(38-22-31(36)37)23-39-29-5-2-1-3-6-29/h1-3,5-6,8-15,28,30H,4,7,16-23H2,(H,36,37).
What are the key properties of 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid?
2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid has a molecular weight of 554.70 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid is sourced from PubChem (CID 3072774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).