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

C42H50F3N3O9 — CID 18352779

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone
SMILESCCN(CC1CCN(C(=O)N2CCCCC2)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/C24H36F3N3O.C18H14O8/c1-3-28(19(2)16-21-8-7-9-22(17-21)24(25,26)27)18-20-10-14-30(15-11-20)23(31)29-12-5-4-6-13-29;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/h7-9,17,19-20H,3-6,10-16,18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyHUWBZNWCOJYBHN-UHFFFAOYSA-N
MW797.87 g/mol
LogP5.66
Rot. Bonds13

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

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 18352779) has the molecular formula C42H50F3N3O9 and a molecular weight of 797.87 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone
PubChem CID18352779
Molecular FormulaC42H50F3N3O9
Molecular Weight797.87 g/mol
Exact Mass797.35
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone
SMILESCCN(CC1CCN(C(=O)N2CCCCC2)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/C24H36F3N3O.C18H14O8/c1-3-28(19(2)16-21-8-7-9-22(17-21)24(25,26)27)18-20-10-14-30(15-11-20)23(31)29-12-5-4-6-13-29;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/h7-9,17,19-20H,3-6,10-16,18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyHUWBZNWCOJYBHN-UHFFFAOYSA-N
XLogP5.66
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 55.66
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]piperidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone (CID 18352779) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone is CCN(CC1CCN(C(=O)N2CCCCC2)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]piperidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is HUWBZNWCOJYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3N3O.C18H14O8/c1-3-28(19(2)16-21-8-7-9-22(17-21)24(25,26)27)18-20-10-14-30(15-11-20)23(31)29-12-5-4-6-13-29;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/h7-9,17,19-20H,3-6,10-16,18H2,1-2H3;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]piperidin-1-yl]-piperidin-1-ylmethanone?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 797.87 g/mol, XLogP of 5.66, 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]piperidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 18352779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).