2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide

C28H34F2N2O9 — CID 10460861

IUPAC2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)N(Cc1ccc(F)cc1)C1CCN(C2COCOC2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H28F2N2O3.C4H6O6/c25-20-5-1-18(2-6-20)13-24(29)28(14-19-3-7-21(26)8-4-19)22-9-11-27(12-10-22)23-15-30-17-31-16-23;5-1(3(7)8)2(6)4(9)10/h1-8,22-23H,9-17H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyTYBWDXKCIYSISN-UHFFFAOYSA-N
MW580.58 g/mol
LogP1.25
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide

2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 10460861) has the molecular formula C28H34F2N2O9 and a molecular weight of 580.58 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID10460861
Molecular FormulaC28H34F2N2O9
Molecular Weight580.58 g/mol
Exact Mass580.22
IUPAC Name2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)N(Cc1ccc(F)cc1)C1CCN(C2COCOC2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H28F2N2O3.C4H6O6/c25-20-5-1-18(2-6-20)13-24(29)28(14-19-3-7-21(26)8-4-19)22-9-11-27(12-10-22)23-15-30-17-31-16-23;5-1(3(7)8)2(6)4(9)10/h1-8,22-23H,9-17H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyTYBWDXKCIYSISN-UHFFFAOYSA-N
XLogP1.25
TPSA157.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide (CID 10460861) is 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide is O=C(Cc1ccc(F)cc1)N(Cc1ccc(F)cc1)C1CCN(C2COCOC2)CC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is TYBWDXKCIYSISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O3.C4H6O6/c25-20-5-1-18(2-6-20)13-24(29)28(14-19-3-7-21(26)8-4-19)22-9-11-27(12-10-22)23-15-30-17-31-16-23;5-1(3(7)8)2(6)4(9)10/h1-8,22-23H,9-17H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide?
2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 580.58 g/mol, XLogP of 1.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 10460861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).