3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide

C20H27FN4O3 — CID 54640788

IUPAC3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
SMILESCC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)nn1
InChIInChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17+,19-/m0/s1
InChIKeyQKYXERGZTDIPLJ-SCTDSRPQSA-N
MW390.46 g/mol
LogP2.27
Rot. Bonds7

About 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide

3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide (PubChem CID 54640788) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
PubChem CID54640788
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
SMILESCC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)nn1
InChIInChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17+,19-/m0/s1
InChIKeyQKYXERGZTDIPLJ-SCTDSRPQSA-N
XLogP2.27
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide (CID 54640788) is 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide is CC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)nn1.
What is the InChIKey of 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
The InChIKey is QKYXERGZTDIPLJ-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17+,19-/m0/s1.
What are the key properties of 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide has a molecular weight of 390.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54640788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).