methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

C24H27F3N2O6S — CID 10301939

IUPACmethyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOCC(=O)N1CCCC(N(Cc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N2O6S/c1-34-16-22(30)28-13-3-4-20(15-28)29(14-17-5-7-18(8-6-17)23(31)35-2)36(32,33)21-11-9-19(10-12-21)24(25,26)27/h5-12,20H,3-4,13-16H2,1-2H3
InChIKeyGMBRQBQVOBEMSS-UHFFFAOYSA-N
MW528.55 g/mol
LogP3.32
Rot. Bonds8

About methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 10301939) has the molecular formula C24H27F3N2O6S and a molecular weight of 528.55 g/mol. Its IUPAC name is methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID10301939
Molecular FormulaC24H27F3N2O6S
Molecular Weight528.55 g/mol
Exact Mass528.15
IUPAC Namemethyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOCC(=O)N1CCCC(N(Cc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N2O6S/c1-34-16-22(30)28-13-3-4-20(15-28)29(14-17-5-7-18(8-6-17)23(31)35-2)36(32,33)21-11-9-19(10-12-21)24(25,26)27/h5-12,20H,3-4,13-16H2,1-2H3
InChIKeyGMBRQBQVOBEMSS-UHFFFAOYSA-N
XLogP3.32
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 10301939) is methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COCC(=O)N1CCCC(N(Cc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is GMBRQBQVOBEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6S/c1-34-16-22(30)28-13-3-4-20(15-28)29(14-17-5-7-18(8-6-17)23(31)35-2)36(32,33)21-11-9-19(10-12-21)24(25,26)27/h5-12,20H,3-4,13-16H2,1-2H3.
What are the key properties of methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 528.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 10301939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).