2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide

C23H25F4N3O4 — CID 54640349

IUPAC2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO
InChIInChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19+,20+/m1/s1
InChIKeyVDBDKUPLXIXHLN-UXPWSPDFSA-N
MW483.46 g/mol
LogP3.69
Rot. Bonds7

About 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide

2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide (PubChem CID 54640349) has the molecular formula C23H25F4N3O4 and a molecular weight of 483.46 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
PubChem CID54640349
Molecular FormulaC23H25F4N3O4
Molecular Weight483.46 g/mol
Exact Mass483.18
IUPAC Name2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO
InChIInChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19+,20+/m1/s1
InChIKeyVDBDKUPLXIXHLN-UXPWSPDFSA-N
XLogP3.69
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644413
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54641877
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54642292
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54641966
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639223
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613
1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644225
1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644226
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644219

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide (CID 54640349) is 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO.
What is the InChIKey of 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide?
The InChIKey is VDBDKUPLXIXHLN-UXPWSPDFSA-N. The full InChI is InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19+,20+/m1/s1.
What are the key properties of 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide?
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide has a molecular weight of 483.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide is sourced from PubChem (CID 54640349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).