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

C39H46F3N3O9 — CID 18352925

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)N(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/C21H32F3N3O.C18H14O8/c1-5-26(15-17-9-11-27(12-10-17)20(28)25(3)4)16(2)13-18-7-6-8-19(14-18)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/h6-8,14,16-17H,5,9-13,15H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyHXDRQLBCIBBXCH-UHFFFAOYSA-N
MW757.80 g/mol
LogP4.74
Rot. Bonds13

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

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 18352925) has the molecular formula C39H46F3N3O9 and a molecular weight of 757.80 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID18352925
Molecular FormulaC39H46F3N3O9
Molecular Weight757.80 g/mol
Exact Mass757.32
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)N(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/C21H32F3N3O.C18H14O8/c1-5-26(15-17-9-11-27(12-10-17)20(28)25(3)4)16(2)13-18-7-6-8-19(14-18)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/h6-8,14,16-17H,5,9-13,15H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyHXDRQLBCIBBXCH-UHFFFAOYSA-N
XLogP4.74
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.80
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide (CID 18352925) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide is CCN(CC1CCN(C(=O)N(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;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is HXDRQLBCIBBXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O.C18H14O8/c1-5-26(15-17-9-11-27(12-10-17)20(28)25(3)4)16(2)13-18-7-6-8-19(14-18)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/h6-8,14,16-17H,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;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 757.80 g/mol, XLogP of 4.74, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 18352925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).