[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate

C31H37F2N3O2 — CID 44580060

IUPAC[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H37F2N3O2/c1-2-31(37)38-30(23-25-7-4-3-5-8-25)24-35-21-19-34(20-22-35)17-6-18-36(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/t30-/m0/s1
InChIKeyMZRKRGQEXLPPNW-PMERELPUSA-N
MW521.65 g/mol
LogP5.68
Rot. Bonds12

About [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate

[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate (PubChem CID 44580060) has the molecular formula C31H37F2N3O2 and a molecular weight of 521.65 g/mol. Its IUPAC name is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate
PubChem CID44580060
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H37F2N3O2/c1-2-31(37)38-30(23-25-7-4-3-5-8-25)24-35-21-19-34(20-22-35)17-6-18-36(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/t30-/m0/s1
InChIKeyMZRKRGQEXLPPNW-PMERELPUSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate?
The IUPAC name of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate (CID 44580060) is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate.
What is the SMILES notation for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate?
The canonical SMILES for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate is CCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate?
The InChIKey is MZRKRGQEXLPPNW-PMERELPUSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c1-2-31(37)38-30(23-25-7-4-3-5-8-25)24-35-21-19-34(20-22-35)17-6-18-36(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/t30-/m0/s1.
What are the key properties of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate?
[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate has a molecular weight of 521.65 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] propanoate is sourced from PubChem (CID 44580060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).