2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine

C39H47F3N2O10S — CID 18353019

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCN(CC1CCN(S(=O)(=O)C(C)C)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C21H33F3N2O2S.C18H14O8/c1-5-25(15-18-9-11-26(12-10-18)29(27,28)16(2)3)17(4)13-19-7-6-8-20(14-19)21(22,23)24;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-8,14,16-18H,5,9-13,15H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyJKDKNBVMLOWZDO-UHFFFAOYSA-N
MW792.87 g/mol
LogP4.79
Rot. Bonds15

About 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 18353019) has the molecular formula C39H47F3N2O10S and a molecular weight of 792.87 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID18353019
Molecular FormulaC39H47F3N2O10S
Molecular Weight792.87 g/mol
Exact Mass792.29
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCN(CC1CCN(S(=O)(=O)C(C)C)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C21H33F3N2O2S.C18H14O8/c1-5-25(15-18-9-11-26(12-10-18)29(27,28)16(2)3)17(4)13-19-7-6-8-20(14-19)21(22,23)24;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-8,14,16-18H,5,9-13,15H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyJKDKNBVMLOWZDO-UHFFFAOYSA-N
XLogP4.79
TPSA189.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.87
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 18353019) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine is CCN(CC1CCN(S(=O)(=O)C(C)C)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is JKDKNBVMLOWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O2S.C18H14O8/c1-5-25(15-18-9-11-26(12-10-18)29(27,28)16(2)3)17(4)13-19-7-6-8-20(14-19)21(22,23)24;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-8,14,16-18H,5,9-13,15H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24).
What are the key properties of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 792.87 g/mol, XLogP of 4.79, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 18353019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).