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

C38H46F3N3O10S — CID 18353021

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCCN(CC1CCN(S(=O)(=O)N(C)C)CC1)C(C)Cc1ccc(C(F)(F)F)cc1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H32F3N3O2S.C18H14O8/c1-5-25(15-18-10-12-26(13-11-18)29(27,28)24(3)4)16(2)14-17-6-8-19(9-7-17)20(21,22)23;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/h6-9,16,18H,5,10-15H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeySAOGMKWETHTXPU-UHFFFAOYSA-N
MW793.86 g/mol
LogP3.86
Rot. Bonds15

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

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 18353021) has the molecular formula C38H46F3N3O10S and a molecular weight of 793.86 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID18353021
Molecular FormulaC38H46F3N3O10S
Molecular Weight793.86 g/mol
Exact Mass793.29
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCCN(CC1CCN(S(=O)(=O)N(C)C)CC1)C(C)Cc1ccc(C(F)(F)F)cc1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H32F3N3O2S.C18H14O8/c1-5-25(15-18-10-12-26(13-11-18)29(27,28)24(3)4)16(2)14-17-6-8-19(9-7-17)20(21,22)23;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/h6-9,16,18H,5,10-15H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeySAOGMKWETHTXPU-UHFFFAOYSA-N
XLogP3.86
TPSA193.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.86
LogP ≤ 53.86
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-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide (CID 18353021) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide is CCN(CC1CCN(S(=O)(=O)N(C)C)CC1)C(C)Cc1ccc(C(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-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is SAOGMKWETHTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N3O2S.C18H14O8/c1-5-25(15-18-10-12-26(13-11-18)29(27,28)24(3)4)16(2)14-17-6-8-19(9-7-17)20(21,22)23;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/h6-9,16,18H,5,10-15H2,1-4H3;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-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 793.86 g/mol, XLogP of 3.86, 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-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 18353021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).