N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide

C21H30FN3O5 — CID 54643772

IUPACN-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
SMILESO=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO
InChIInChI=1S/C21H30FN3O5/c22-16-3-1-2-4-17(16)24-21(28)25-18-6-5-15(30-19(18)13-26)7-10-23-20(27)14-8-11-29-12-9-14/h1-4,14-15,18-19,26H,5-13H2,(H,23,27)(H2,24,25,28)/t15-,18+,19-/m0/s1
InChIKeyCQZZAHSTNQEOEM-IPELMVKDSA-N
MW423.49 g/mol
LogP1.79
Rot. Bonds7

About N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide

N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide (PubChem CID 54643772) has the molecular formula C21H30FN3O5 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
PubChem CID54643772
Molecular FormulaC21H30FN3O5
Molecular Weight423.49 g/mol
Exact Mass423.22
IUPAC NameN-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
SMILESO=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO
InChIInChI=1S/C21H30FN3O5/c22-16-3-1-2-4-17(16)24-21(28)25-18-6-5-15(30-19(18)13-26)7-10-23-20(27)14-8-11-29-12-9-14/h1-4,14-15,18-19,26H,5-13H2,(H,23,27)(H2,24,25,28)/t15-,18+,19-/m0/s1
InChIKeyCQZZAHSTNQEOEM-IPELMVKDSA-N
XLogP1.79
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54640238
1-[(2S,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644528
1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644534
N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54644635
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54641040
1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644579
N-[2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54639596
1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54643537
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644413
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea
CID 54640652
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide (CID 54643772) is N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide is O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO.
What is the InChIKey of N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The InChIKey is CQZZAHSTNQEOEM-IPELMVKDSA-N. The full InChI is InChI=1S/C21H30FN3O5/c22-16-3-1-2-4-17(16)24-21(28)25-18-6-5-15(30-19(18)13-26)7-10-23-20(27)14-8-11-29-12-9-14/h1-4,14-15,18-19,26H,5-13H2,(H,23,27)(H2,24,25,28)/t15-,18+,19-/m0/s1.
What are the key properties of N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 54643772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).