2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide

C40H48F3N3O10 — CID 18352834

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1ccc(OCC(F)(F)F)cc1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C22H34F3N3O2.C18H14O8/c1-5-27(15-19-10-12-28(13-11-19)21(29)26(3)4)17(2)14-18-6-8-20(9-7-18)30-16-22(23,24)25;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/h6-9,17,19H,5,10-16H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyBMXIIZPTWNYAGO-UHFFFAOYSA-N
MW787.83 g/mol
LogP4.66
Rot. Bonds15

About 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 18352834) has the molecular formula C40H48F3N3O10 and a molecular weight of 787.83 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID18352834
Molecular FormulaC40H48F3N3O10
Molecular Weight787.83 g/mol
Exact Mass787.33
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1ccc(OCC(F)(F)F)cc1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C22H34F3N3O2.C18H14O8/c1-5-27(15-19-10-12-28(13-11-19)21(29)26(3)4)17(2)14-18-6-8-20(9-7-18)30-16-22(23,24)25;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/h6-9,17,19H,5,10-16H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyBMXIIZPTWNYAGO-UHFFFAOYSA-N
XLogP4.66
TPSA185.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.83
LogP ≤ 54.66
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;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide (CID 18352834) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide is CCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1ccc(OCC(F)(F)F)cc1.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;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is BMXIIZPTWNYAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O2.C18H14O8/c1-5-27(15-19-10-12-28(13-11-19)21(29)26(3)4)17(2)14-18-6-8-20(9-7-18)30-16-22(23,24)25;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/h6-9,17,19H,5,10-16H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24).
What are the key properties of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 787.83 g/mol, XLogP of 4.66, 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;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 18352834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).