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

C31H35F2N3O2 — CID 44580760

IUPAC[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate
SMILESC=CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H35F2N3O2/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/h2-5,7-16,30H,1,6,17-24H2
InChIKeyABVNRCMHGLYMGT-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.97
Rot. Bonds12

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

[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate (PubChem CID 44580760) has the molecular formula C31H35F2N3O2 and a molecular weight of 519.64 g/mol. Its IUPAC name is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate
PubChem CID44580760
Molecular FormulaC31H35F2N3O2
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate
SMILESC=CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H35F2N3O2/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/h2-5,7-16,30H,1,6,17-24H2
InChIKeyABVNRCMHGLYMGT-UHFFFAOYSA-N
XLogP5.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 9909648
[3-[4-(4-Fluorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 25120701
[1-Phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate
CID 67281555
[3-[4-(2-Fluorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281637
[1-Phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropan-1-ol
CID 10344430
(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
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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate?
The IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate (CID 44580760) is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate?
The canonical SMILES for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is ABVNRCMHGLYMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O2/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/h2-5,7-16,30H,1,6,17-24H2.
What are the key properties of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate?
[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] prop-2-enoate has a molecular weight of 519.64 g/mol, XLogP of 5.97, 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] prop-2-enoate is sourced from PubChem (CID 44580760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).