1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea

C20H28FN3O4 — CID 54640652

IUPAC1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO
InChIInChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17+,18-/m0/s1
InChIKeyQWOFJLPZBFRYTI-QGTPRVQTSA-N
MW393.46 g/mol
LogP2.26
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea

1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea (PubChem CID 54640652) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea
PubChem CID54640652
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO
InChIInChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17+,18-/m0/s1
InChIKeyQWOFJLPZBFRYTI-QGTPRVQTSA-N
XLogP2.26
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54641526
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643587
3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643591
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644449
N-[(4-chlorophenyl)methyl]-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644445
N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54643772
1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea
CID 54648463
1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644534
1-[(2S,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644528
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
CID 54644592
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxyacetamide
CID 54639482

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea (CID 54640652) is 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea is O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea?
The InChIKey is QWOFJLPZBFRYTI-QGTPRVQTSA-N. The full InChI is InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17+,18-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea?
1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea has a molecular weight of 393.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea is sourced from PubChem (CID 54640652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).