[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate

C36H39F2N3O2 — CID 44580761

IUPAC[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H39F2N3O2/c37-31-12-16-33(17-13-31)41(34-18-14-32(38)15-19-34)22-7-21-39-24-26-40(27-25-39)23-20-35(30-10-5-2-6-11-30)43-36(42)28-29-8-3-1-4-9-29/h1-6,8-19,35H,7,20-28H2
InChIKeyGWNFCSRTGYOXOM-UHFFFAOYSA-N
MW583.72 g/mol
LogP7.03
Rot. Bonds13

About [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate

[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate (PubChem CID 44580761) has the molecular formula C36H39F2N3O2 and a molecular weight of 583.72 g/mol. Its IUPAC name is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate
PubChem CID44580761
Molecular FormulaC36H39F2N3O2
Molecular Weight583.72 g/mol
Exact Mass583.30
IUPAC Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H39F2N3O2/c37-31-12-16-33(17-13-31)41(34-18-14-32(38)15-19-34)22-7-21-39-24-26-40(27-25-39)23-20-35(30-10-5-2-6-11-30)43-36(42)28-29-8-3-1-4-9-29/h1-6,8-19,35H,7,20-28H2
InChIKeyGWNFCSRTGYOXOM-UHFFFAOYSA-N
XLogP7.03
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate?
The IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate (CID 44580761) is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate.
What is the SMILES notation for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate?
The canonical SMILES for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate is O=C(Cc1ccccc1)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] 2-phenylacetate?
The InChIKey is GWNFCSRTGYOXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N3O2/c37-31-12-16-33(17-13-31)41(34-18-14-32(38)15-19-34)22-7-21-39-24-26-40(27-25-39)23-20-35(30-10-5-2-6-11-30)43-36(42)28-29-8-3-1-4-9-29/h1-6,8-19,35H,7,20-28H2.
What are the key properties of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate?
[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-phenylacetate has a molecular weight of 583.72 g/mol, XLogP of 7.03, 13 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] 2-phenylacetate is sourced from PubChem (CID 44580761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).