2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide

C22H25F3N4O4 — CID 54641804

IUPAC2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1ccccn1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)14-4-6-15(7-5-14)28-21(32)29-18-9-8-17(33-19(18)13-30)11-20(31)27-12-16-3-1-2-10-26-16/h1-7,10,17-19,30H,8-9,11-13H2,(H,27,31)(H2,28,29,32)/t17-,18+,19-/m1/s1
InChIKeyFVTUPQNTNQHFPA-CEXWTWQISA-N
MW466.46 g/mol
LogP2.84
Rot. Bonds7

About 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 54641804) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID54641804
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1ccccn1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)14-4-6-15(7-5-14)28-21(32)29-18-9-8-17(33-19(18)13-30)11-20(31)27-12-16-3-1-2-10-26-16/h1-7,10,17-19,30H,8-9,11-13H2,(H,27,31)(H2,28,29,32)/t17-,18+,19-/m1/s1
InChIKeyFVTUPQNTNQHFPA-CEXWTWQISA-N
XLogP2.84
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54642650
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54642292
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746
N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644121
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644119
2-[(2R,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54639244
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54647199
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54640752
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54641526
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54638528
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 54639627

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 54641804) is 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide is O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1ccccn1.
What is the InChIKey of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is FVTUPQNTNQHFPA-CEXWTWQISA-N. The full InChI is InChI=1S/C22H25F3N4O4/c23-22(24,25)14-4-6-15(7-5-14)28-21(32)29-18-9-8-17(33-19(18)13-30)11-20(31)27-12-16-3-1-2-10-26-16/h1-7,10,17-19,30H,8-9,11-13H2,(H,27,31)(H2,28,29,32)/t17-,18+,19-/m1/s1.
What are the key properties of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 466.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 54641804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).