ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate

C31H34F4N2O3 — CID 67846352

IUPACethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate
SMILESCCOC(=O)[C@H](CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Oc1ccc(F)cc1F
InChIInChI=1S/C31H34F4N2O3/c1-2-39-31(38)30(40-29-14-13-26(34)20-28(29)35)21-37-18-16-36(17-19-37)15-3-4-27(22-5-9-24(32)10-6-22)23-7-11-25(33)12-8-23/h5-14,20,27,30H,2-4,15-19,21H2,1H3/t30-/m0/s1
InChIKeyPMHLXFLKHLMGCF-PMERELPUSA-N
MW558.62 g/mol
LogP5.78
Rot. Bonds12

About ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate

ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate (PubChem CID 67846352) has the molecular formula C31H34F4N2O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate
PubChem CID67846352
Molecular FormulaC31H34F4N2O3
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Nameethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate
SMILESCCOC(=O)[C@H](CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Oc1ccc(F)cc1F
InChIInChI=1S/C31H34F4N2O3/c1-2-39-31(38)30(40-29-14-13-26(34)20-28(29)35)21-37-18-16-36(17-19-37)15-3-4-27(22-5-9-24(32)10-6-22)23-7-11-25(33)12-8-23/h5-14,20,27,30H,2-4,15-19,21H2,1H3/t30-/m0/s1
InChIKeyPMHLXFLKHLMGCF-PMERELPUSA-N
XLogP5.78
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate with MolForge

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Related Compounds

2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
CID 11398927
2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
CID 3072774
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
CID 134832953
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-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate
CID 53320075

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate?
The IUPAC name of ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate (CID 67846352) is ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate is CCOC(=O)[C@H](CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Oc1ccc(F)cc1F.
What is the InChIKey of ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate?
The InChIKey is PMHLXFLKHLMGCF-PMERELPUSA-N. The full InChI is InChI=1S/C31H34F4N2O3/c1-2-39-31(38)30(40-29-14-13-26(34)20-28(29)35)21-37-18-16-36(17-19-37)15-3-4-27(22-5-9-24(32)10-6-22)23-7-11-25(33)12-8-23/h5-14,20,27,30H,2-4,15-19,21H2,1H3/t30-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate?
ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate has a molecular weight of 558.62 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate is sourced from PubChem (CID 67846352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).