[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C25H31FN2O5S — CID 42978927

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O5S/c1-18(21-9-11-22(26)12-10-21)27-25(30)19(2)33-24(29)15-8-20-6-13-23(14-7-20)34(31,32)28-16-4-3-5-17-28/h6-7,9-14,18-19H,3-5,8,15-17H2,1-2H3,(H,27,30)
InChIKeyARCPRLUHZHALBD-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.74
Rot. Bonds9

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 42978927) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID42978927
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O5S/c1-18(21-9-11-22(26)12-10-21)27-25(30)19(2)33-24(29)15-8-20-6-13-23(14-7-20)34(31,32)28-16-4-3-5-17-28/h6-7,9-14,18-19H,3-5,8,15-17H2,1-2H3,(H,27,30)
InChIKeyARCPRLUHZHALBD-UHFFFAOYSA-N
XLogP3.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 42978927) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is CC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is ARCPRLUHZHALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-18(21-9-11-22(26)12-10-21)27-25(30)19(2)33-24(29)15-8-20-6-13-23(14-7-20)34(31,32)28-16-4-3-5-17-28/h6-7,9-14,18-19H,3-5,8,15-17H2,1-2H3,(H,27,30).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 490.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 42978927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).