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

C32H39F2N3O2 — CID 44580720

IUPAC[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H39F2N3O2/c1-25(2)32(38)39-31(26-7-4-3-5-8-26)17-20-36-23-21-35(22-24-36)18-6-19-37(29-13-9-27(33)10-14-29)30-15-11-28(34)12-16-30/h3-5,7-16,25,31H,6,17-24H2,1-2H3
InChIKeyHNQYTVPEOUBBMB-UHFFFAOYSA-N
MW535.68 g/mol
LogP6.44
Rot. Bonds12

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

[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate (PubChem CID 44580720) has the molecular formula C32H39F2N3O2 and a molecular weight of 535.68 g/mol. Its IUPAC name is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate
PubChem CID44580720
Molecular FormulaC32H39F2N3O2
Molecular Weight535.68 g/mol
Exact Mass535.30
IUPAC Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H39F2N3O2/c1-25(2)32(38)39-31(26-7-4-3-5-8-26)17-20-36-23-21-35(22-24-36)18-6-19-37(29-13-9-27(33)10-14-29)30-15-11-28(34)12-16-30/h3-5,7-16,25,31H,6,17-24H2,1-2H3
InChIKeyHNQYTVPEOUBBMB-UHFFFAOYSA-N
XLogP6.44
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.44
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-methylpropanoate?
The IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate (CID 44580720) is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate.
What is the SMILES notation for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate?
The canonical SMILES for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate is CC(C)C(=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] 2-methylpropanoate?
The InChIKey is HNQYTVPEOUBBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O2/c1-25(2)32(38)39-31(26-7-4-3-5-8-26)17-20-36-23-21-35(22-24-36)18-6-19-37(29-13-9-27(33)10-14-29)30-15-11-28(34)12-16-30/h3-5,7-16,25,31H,6,17-24H2,1-2H3.
What are the key properties of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate?
[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] 2-methylpropanoate has a molecular weight of 535.68 g/mol, XLogP of 6.44, 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] 2-methylpropanoate is sourced from PubChem (CID 44580720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).