3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide

C18H22FN3O3 — CID 128990518

IUPAC3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide
SMILESCC(C)n1nccc1[C@H]1OCC[C@@H]1NC(=O)c1ccc(CO)c(F)c1
InChIInChI=1S/C18H22FN3O3/c1-11(2)22-16(5-7-20-22)17-15(6-8-25-17)21-18(24)12-3-4-13(10-23)14(19)9-12/h3-5,7,9,11,15,17,23H,6,8,10H2,1-2H3,(H,21,24)/t15-,17-/m0/s1
InChIKeyUESUNUYERBABID-RDJZCZTQSA-N
MW347.39 g/mol
LogP2.36
Rot. Bonds5

About 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide

3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide (PubChem CID 128990518) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide
PubChem CID128990518
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide
SMILESCC(C)n1nccc1[C@H]1OCC[C@@H]1NC(=O)c1ccc(CO)c(F)c1
InChIInChI=1S/C18H22FN3O3/c1-11(2)22-16(5-7-20-22)17-15(6-8-25-17)21-18(24)12-3-4-13(10-23)14(19)9-12/h3-5,7,9,11,15,17,23H,6,8,10H2,1-2H3,(H,21,24)/t15-,17-/m0/s1
InChIKeyUESUNUYERBABID-RDJZCZTQSA-N
XLogP2.36
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide?
The IUPAC name of 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide (CID 128990518) is 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide?
The canonical SMILES for 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide is CC(C)n1nccc1[C@H]1OCC[C@@H]1NC(=O)c1ccc(CO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide?
The InChIKey is UESUNUYERBABID-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11(2)22-16(5-7-20-22)17-15(6-8-25-17)21-18(24)12-3-4-13(10-23)14(19)9-12/h3-5,7,9,11,15,17,23H,6,8,10H2,1-2H3,(H,21,24)/t15-,17-/m0/s1.
What are the key properties of 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide?
3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide has a molecular weight of 347.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide is sourced from PubChem (CID 128990518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).