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

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

(2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide (PubChem CID 10078552) has the molecular formula C30H38FIN2O9 and a molecular weight of 716.54 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name	(2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide
PubChem CID	10078552
Molecular Formula	C30H38FIN2O9
Molecular Weight	716.54 g/mol
Exact Mass	716.16
IUPAC Name	(2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide
SMILES	O=C(Cc1ccc(I)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2OCCCO2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI	InChI=1S/C26H32FIN2O3.C4H6O6/c27-22-6-2-21(3-7-22)19-30(25(31)18-20-4-8-23(28)9-5-20)24-10-13-29(14-11-24)15-12-26-32-16-1-17-33-26;5-1(3(7)8)2(6)4(9)10/h2-9,24,26H,1,10-19H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey	RURHPESLLBJMAZ-LREBCSMRSA-N
XLogP	2.50
TPSA	157.07 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.54
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide (CID 10078552) is (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide.

What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide is O=C(Cc1ccc(I)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2OCCCO2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?

The InChIKey is RURHPESLLBJMAZ-LREBCSMRSA-N. The full InChI is InChI=1S/C26H32FIN2O3.C4H6O6/c27-22-6-2-21(3-7-22)19-30(25(31)18-20-4-8-23(28)9-5-20)24-10-13-29(14-11-24)15-12-26-32-16-1-17-33-26;5-1(3(7)8)2(6)4(9)10/h2-9,24,26H,1,10-19H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?

(2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide has a molecular weight of 716.54 g/mol, XLogP of 2.50, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide is sourced from PubChem (CID 10078552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).