2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide

C21H23F2N3O4 — CID 54644592

IUPAC2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
SMILESO=C(C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccccc1
InChIInChI=1S/C21H23F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-6,8,10,15,17,19,27H,7,9,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17+,19+/m1/s1
InChIKeyHZKVEXFLICSFSU-AYBZRNKSSA-N
MW419.43 g/mol
LogP3.02
Rot. Bonds6

About 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide

2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide (PubChem CID 54644592) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
PubChem CID54644592
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
SMILESO=C(C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccccc1
InChIInChI=1S/C21H23F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-6,8,10,15,17,19,27H,7,9,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17+,19+/m1/s1
InChIKeyHZKVEXFLICSFSU-AYBZRNKSSA-N
XLogP3.02
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54639244
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
2-[(2S,5S,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54641424
2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54641420
N-[(4-chlorophenyl)methyl]-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644445
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644449
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54640759
2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644547
2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644550
N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644952

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide (CID 54644592) is 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide is O=C(C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccccc1.
What is the InChIKey of 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide?
The InChIKey is HZKVEXFLICSFSU-AYBZRNKSSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-6,8,10,15,17,19,27H,7,9,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17+,19+/m1/s1.
What are the key properties of 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide?
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide has a molecular weight of 419.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide is sourced from PubChem (CID 54644592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).