2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide

About 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide

2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 54644550) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name	2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
PubChem CID	54644550
Molecular Formula	C27H25F2N3O4
Molecular Weight	493.51 g/mol
Exact Mass	493.18
IUPAC Name	2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
SMILES	O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChI	InChI=1S/C27H25F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-14,21,23,25,33H,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23-,25+/m1/s1
InChIKey	QOZXZLIIDCIPSM-PFATUAPWSA-N
XLogP	4.47
TPSA	99.69 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	4.47
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-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

The IUPAC name of 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (CID 54644550) is 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide.

What is the SMILES notation for 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

The canonical SMILES for 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide is O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

The InChIKey is QOZXZLIIDCIPSM-PFATUAPWSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-14,21,23,25,33H,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23-,25+/m1/s1.

What are the key properties of 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 493.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 54644550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).