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

C31H37F2N3O2 — CID 44580719

IUPAC[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate
SMILESCCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H37F2N3O2/c1-2-31(37)38-30(25-7-4-3-5-8-25)17-20-35-23-21-34(22-24-35)18-6-19-36(28-13-9-26(32)10-14-28)29-15-11-27(33)12-16-29/h3-5,7-16,30H,2,6,17-24H2,1H3
InChIKeyRHRXILJKQSDOMT-UHFFFAOYSA-N
MW521.65 g/mol
LogP6.20
Rot. Bonds12

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

[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate (PubChem CID 44580719) has the molecular formula C31H37F2N3O2 and a molecular weight of 521.65 g/mol. Its IUPAC name is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate.

Molecular Properties

Compound Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate
PubChem CID44580719
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate
SMILESCCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H37F2N3O2/c1-2-31(37)38-30(25-7-4-3-5-8-25)17-20-35-23-21-34(22-24-35)18-6-19-36(28-13-9-26(32)10-14-28)29-15-11-27(33)12-16-29/h3-5,7-16,30H,2,6,17-24H2,1H3
InChIKeyRHRXILJKQSDOMT-UHFFFAOYSA-N
XLogP6.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 56.20
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] propanoate?
The IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate (CID 44580719) is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate.
What is the SMILES notation for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate?
The canonical SMILES for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate is CCC(=O)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] propanoate?
The InChIKey is RHRXILJKQSDOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c1-2-31(37)38-30(25-7-4-3-5-8-25)17-20-35-23-21-34(22-24-35)18-6-19-36(28-13-9-26(32)10-14-28)29-15-11-27(33)12-16-29/h3-5,7-16,30H,2,6,17-24H2,1H3.
What are the key properties of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate?
[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] propanoate has a molecular weight of 521.65 g/mol, XLogP of 6.20, 12 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] propanoate is sourced from PubChem (CID 44580719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).