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

C28H28F3N3O5S — CID 10281601

IUPACmethyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)Cc3cccnc3)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-39-27(36)22-8-6-20(7-9-22)18-34(40(37,38)25-12-10-23(11-13-25)28(29,30)31)24-5-3-15-33(19-24)26(35)16-21-4-2-14-32-17-21/h2,4,6-14,17,24H,3,5,15-16,18-19H2,1H3
InChIKeyMUNNUSVICDSLTN-UHFFFAOYSA-N
MW575.61 g/mol
LogP4.31
Rot. Bonds8

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

methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 10281601) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID10281601
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Namemethyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)Cc3cccnc3)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-39-27(36)22-8-6-20(7-9-22)18-34(40(37,38)25-12-10-23(11-13-25)28(29,30)31)24-5-3-15-33(19-24)26(35)16-21-4-2-14-32-17-21/h2,4,6-14,17,24H,3,5,15-16,18-19H2,1H3
InChIKeyMUNNUSVICDSLTN-UHFFFAOYSA-N
XLogP4.31
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.31
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-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 10281601) is methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCCN(C(=O)Cc3cccnc3)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is MUNNUSVICDSLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-39-27(36)22-8-6-20(7-9-22)18-34(40(37,38)25-12-10-23(11-13-25)28(29,30)31)24-5-3-15-33(19-24)26(35)16-21-4-2-14-32-17-21/h2,4,6-14,17,24H,3,5,15-16,18-19H2,1H3.
What are the key properties of methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 575.61 g/mol, XLogP of 4.31, 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-pyridin-3-ylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 10281601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).