[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate

C37H41F2N3O2 — CID 44580762

IUPAC[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C37H41F2N3O2/c38-32-13-17-34(18-14-32)42(35-19-15-33(39)16-20-35)24-7-23-40-26-28-41(29-27-40)25-22-36(31-10-5-2-6-11-31)44-37(43)21-12-30-8-3-1-4-9-30/h1-6,8-11,13-20,36H,7,12,21-29H2
InChIKeyHMGVPHBFARTUCU-UHFFFAOYSA-N
MW597.75 g/mol
LogP7.42
Rot. Bonds14

About [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate

[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate (PubChem CID 44580762) has the molecular formula C37H41F2N3O2 and a molecular weight of 597.75 g/mol. Its IUPAC name is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate
PubChem CID44580762
Molecular FormulaC37H41F2N3O2
Molecular Weight597.75 g/mol
Exact Mass597.32
IUPAC Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C37H41F2N3O2/c38-32-13-17-34(18-14-32)42(35-19-15-33(39)16-20-35)24-7-23-40-26-28-41(29-27-40)25-22-36(31-10-5-2-6-11-31)44-37(43)21-12-30-8-3-1-4-9-30/h1-6,8-11,13-20,36H,7,12,21-29H2
InChIKeyHMGVPHBFARTUCU-UHFFFAOYSA-N
XLogP7.42
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate with MolForge

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Related Compounds

[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butyl] 2-amino-3-phenylpropanoate
CID 44384571
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-yl propionate
CID 44580060
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-yl butyrate
CID 44580061
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-yl acrylate
CID 44580062
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-yl 2-phenylacetate
CID 44580063
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl acetate
CID 44580718
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl propionate
CID 44580719
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl isobutyrate
CID 44580720
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl acrylate
CID 44580760
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl 2-phenylacetate
CID 44580761
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl 4-phenylbutanoate
CID 44580763
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-yl acetate
CID 44580765

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate?
The IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate (CID 44580762) is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate.
What is the SMILES notation for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate?
The canonical SMILES for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate is O=C(CCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate?
The InChIKey is HMGVPHBFARTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N3O2/c38-32-13-17-34(18-14-32)42(35-19-15-33(39)16-20-35)24-7-23-40-26-28-41(29-27-40)25-22-36(31-10-5-2-6-11-31)44-37(43)21-12-30-8-3-1-4-9-30/h1-6,8-11,13-20,36H,7,12,21-29H2.
What are the key properties of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate?
[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate has a molecular weight of 597.75 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 3-phenylpropanoate is sourced from PubChem (CID 44580762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).