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

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

N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54641084) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound Name	N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID	54641084
Molecular Formula	C21H28FN3O5
Molecular Weight	421.47 g/mol
Exact Mass	421.20
IUPAC Name	N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILES	O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1
InChI	InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19+/m0/s1
InChIKey	YBKWUZNDQMZJNP-IPMKNSEASA-N
XLogP	-0.04
TPSA	100.13 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54641084) is N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

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

The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide is O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1.

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

The InChIKey is YBKWUZNDQMZJNP-IPMKNSEASA-N. The full InChI is InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19+/m0/s1.

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

N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 421.47 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54641084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).