2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide

About 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 54644539) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name	2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID	54644539
Molecular Formula	C22H23F2N3O4
Molecular Weight	431.44 g/mol
Exact Mass	431.17
IUPAC Name	2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILES	O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1
InChI	InChI=1S/C22H23F2N3O4/c23-15-4-6-17(7-5-15)26-22(30)27-19-9-8-18(31-20(19)13-28)11-21(29)25-12-14-2-1-3-16(24)10-14/h1-10,18-20,28H,11-13H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m0/s1
InChIKey	DIBYFULSGUGGHN-XUVXKRRUSA-N
XLogP	2.48
TPSA	99.69 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.44
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 54644539) is 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide is O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1.

What is the InChIKey of 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The InChIKey is DIBYFULSGUGGHN-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c23-15-4-6-17(7-5-15)26-22(30)27-19-9-8-18(31-20(19)13-28)11-21(29)25-12-14-2-1-3-16(24)10-14/h1-10,18-20,28H,11-13H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m0/s1.

What are the key properties of 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide?

2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 431.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 54644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).