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

C38H43F2N3O2 — CID 44580763

IUPAC[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C38H43F2N3O2/c39-33-15-19-35(20-16-33)43(36-21-17-34(40)18-22-36)25-8-24-41-27-29-42(30-28-41)26-23-37(32-12-5-2-6-13-32)45-38(44)14-7-11-31-9-3-1-4-10-31/h1-6,9-10,12-13,15-22,37H,7-8,11,14,23-30H2
InChIKeyQQNVIMGZEUSMBJ-UHFFFAOYSA-N
MW611.78 g/mol
LogP7.81
Rot. Bonds15

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

[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate (PubChem CID 44580763) has the molecular formula C38H43F2N3O2 and a molecular weight of 611.78 g/mol. Its IUPAC name is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate
PubChem CID44580763
Molecular FormulaC38H43F2N3O2
Molecular Weight611.78 g/mol
Exact Mass611.33
IUPAC Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C38H43F2N3O2/c39-33-15-19-35(20-16-33)43(36-21-17-34(40)18-22-36)25-8-24-41-27-29-42(30-28-41)26-23-37(32-12-5-2-6-13-32)45-38(44)14-7-11-31-9-3-1-4-10-31/h1-6,9-10,12-13,15-22,37H,7-8,11,14,23-30H2
InChIKeyQQNVIMGZEUSMBJ-UHFFFAOYSA-N
XLogP7.81
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate 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 3-phenylpropanoate
CID 44580762
(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] 4-phenylbutanoate?
The IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate (CID 44580763) is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate.
What is the SMILES notation for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate?
The canonical SMILES for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate is O=C(CCCc1ccccc1)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] 4-phenylbutanoate?
The InChIKey is QQNVIMGZEUSMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N3O2/c39-33-15-19-35(20-16-33)43(36-21-17-34(40)18-22-36)25-8-24-41-27-29-42(30-28-41)26-23-37(32-12-5-2-6-13-32)45-38(44)14-7-11-31-9-3-1-4-10-31/h1-6,9-10,12-13,15-22,37H,7-8,11,14,23-30H2.
What are the key properties of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate?
[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 4-phenylbutanoate has a molecular weight of 611.78 g/mol, XLogP of 7.81, 15 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] 4-phenylbutanoate is sourced from PubChem (CID 44580763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).