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

C36H39F2N3O2 — CID 44580063

IUPAC[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C36H39F2N3O2/c37-31-12-16-33(17-13-31)41(34-18-14-32(38)15-19-34)21-7-20-39-22-24-40(25-23-39)28-35(26-29-8-3-1-4-9-29)43-36(42)27-30-10-5-2-6-11-30/h1-6,8-19,35H,7,20-28H2/t35-/m0/s1
InChIKeyUVEPXJKVSPAGIJ-DHUJRADRSA-N
MW583.72 g/mol
LogP6.51
Rot. Bonds13

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

[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate (PubChem CID 44580063) has the molecular formula C36H39F2N3O2 and a molecular weight of 583.72 g/mol. Its IUPAC name is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate
PubChem CID44580063
Molecular FormulaC36H39F2N3O2
Molecular Weight583.72 g/mol
Exact Mass583.30
IUPAC Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C36H39F2N3O2/c37-31-12-16-33(17-13-31)41(34-18-14-32(38)15-19-34)21-7-20-39-22-24-40(25-23-39)28-35(26-29-8-3-1-4-9-29)43-36(42)27-30-10-5-2-6-11-30/h1-6,8-19,35H,7,20-28H2/t35-/m0/s1
InChIKeyUVEPXJKVSPAGIJ-DHUJRADRSA-N
XLogP6.51
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 ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl 2-phenylacetate
CID 44580761
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl 3-phenylpropanoate
CID 44580762
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropyl 4-phenylbutanoate
CID 44580763
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-yl acetate
CID 44580765
Frabuprofen hydrochloride
CID 204090
Frabuprofen
CID 204091

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] 2-phenylacetate?
The IUPAC name of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate (CID 44580063) is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate.
What is the SMILES notation for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate?
The canonical SMILES for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate is O=C(Cc1ccccc1)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] 2-phenylacetate?
The InChIKey is UVEPXJKVSPAGIJ-DHUJRADRSA-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)21-7-20-39-22-24-40(25-23-39)28-35(26-29-8-3-1-4-9-29)43-36(42)27-30-10-5-2-6-11-30/h1-6,8-19,35H,7,20-28H2/t35-/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] 2-phenylacetate?
[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] 2-phenylacetate has a molecular weight of 583.72 g/mol, XLogP of 6.51, 13 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] 2-phenylacetate is sourced from PubChem (CID 44580063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).