N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide

About N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide

N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide (PubChem CID 54640733) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide.

Molecular Properties

Compound Name	N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
PubChem CID	54640733
Molecular Formula	C18H22F2N2O4
Molecular Weight	368.38 g/mol
Exact Mass	368.15
IUPAC Name	N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
SMILES	CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO
InChI	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1
InChIKey	KYVBJMXDLCPPRO-ARFHVFGLSA-N
XLogP	1.18
TPSA	87.66 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.38
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
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 N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?

The IUPAC name of N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide (CID 54640733) is N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide.

What is the SMILES notation for N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?

The canonical SMILES for N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide is CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO.

What is the InChIKey of N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?

The InChIKey is KYVBJMXDLCPPRO-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1.

What are the key properties of N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?

N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide has a molecular weight of 368.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide is sourced from PubChem (CID 54640733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).