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

C27H25F2N3O4 — CID 54644547

IUPAC2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=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
InChIKeyQOZXZLIIDCIPSM-VTZPFEBOSA-N
MW493.51 g/mol
LogP4.47
Rot. Bonds7

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

2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 54644547) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
PubChem CID54644547
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=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
InChIKeyQOZXZLIIDCIPSM-VTZPFEBOSA-N
XLogP4.47
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644550
2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 54640358
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
CID 54644592
2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54644539
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
CID 54644957
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
CID 54639216
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640164
N-(cyclopropylmethyl)-2-[(2R,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645000
1-(2-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638626
N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54644104
N-(cyclohexylmethyl)-2-[(2S,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54638664

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,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,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (CID 54644547) is 2-[(2R,3S,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,3S,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,3S,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,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?
The InChIKey is QOZXZLIIDCIPSM-VTZPFEBOSA-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,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?
2-[(2R,3S,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,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 54644547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).