[7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate

C28H31F3N2O7S — CID 142484281

IUPAC[7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ccc3c(OS(=O)(=O)C(F)(F)F)cc(=O)oc3c2)CC1
InChIInChI=1S/C28H31F3N2O7S/c1-27(2,3)39-26(35)33(16-11-19-7-5-4-6-8-19)20-12-14-32(15-13-20)21-9-10-22-23(17-21)38-25(34)18-24(22)40-41(36,37)28(29,30)31/h4-10,17-18,20H,11-16H2,1-3H3
InChIKeyOODHRRODFXGPQG-UHFFFAOYSA-N
MW596.62 g/mol
LogP5.47
Rot. Bonds7

About [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate

[7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate (PubChem CID 142484281) has the molecular formula C28H31F3N2O7S and a molecular weight of 596.62 g/mol. Its IUPAC name is [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate
PubChem CID142484281
Molecular FormulaC28H31F3N2O7S
Molecular Weight596.62 g/mol
Exact Mass596.18
IUPAC Name[7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ccc3c(OS(=O)(=O)C(F)(F)F)cc(=O)oc3c2)CC1
InChIInChI=1S/C28H31F3N2O7S/c1-27(2,3)39-26(35)33(16-11-19-7-5-4-6-8-19)20-12-14-32(15-13-20)21-9-10-22-23(17-21)38-25(34)18-24(22)40-41(36,37)28(29,30)31/h4-10,17-18,20H,11-16H2,1-3H3
InChIKeyOODHRRODFXGPQG-UHFFFAOYSA-N
XLogP5.47
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate (CID 142484281) is [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ccc3c(OS(=O)(=O)C(F)(F)F)cc(=O)oc3c2)CC1.
What is the InChIKey of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate?
The InChIKey is OODHRRODFXGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O7S/c1-27(2,3)39-26(35)33(16-11-19-7-5-4-6-8-19)20-12-14-32(15-13-20)21-9-10-22-23(17-21)38-25(34)18-24(22)40-41(36,37)28(29,30)31/h4-10,17-18,20H,11-16H2,1-3H3.
What are the key properties of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate?
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate has a molecular weight of 596.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]piperidin-1-yl]-2-oxochromen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142484281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).