N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide

C18H22FN3O3 — CID 120965680

IUPACN-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CNC(=O)c1ccc(CO)c(F)c1
InChIInChI=1S/C18H22FN3O3/c1-2-22-16(5-7-21-22)17-13(6-8-25-17)10-20-18(24)12-3-4-14(11-23)15(19)9-12/h3-5,7,9,13,17,23H,2,6,8,10-11H2,1H3,(H,20,24)/t13-,17+/m0/s1
InChIKeyUDFRTJITNRWRFR-SUMWQHHRSA-N
MW347.39 g/mol
LogP2.04
Rot. Bonds6

About N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide

N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide (PubChem CID 120965680) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide
PubChem CID120965680
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC NameN-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CNC(=O)c1ccc(CO)c(F)c1
InChIInChI=1S/C18H22FN3O3/c1-2-22-16(5-7-21-22)17-13(6-8-25-17)10-20-18(24)12-3-4-14(11-23)15(19)9-12/h3-5,7,9,13,17,23H,2,6,8,10-11H2,1H3,(H,20,24)/t13-,17+/m0/s1
InChIKeyUDFRTJITNRWRFR-SUMWQHHRSA-N
XLogP2.04
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide?
The IUPAC name of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide (CID 120965680) is N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide?
The canonical SMILES for N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide is CCn1nccc1[C@@H]1OCC[C@H]1CNC(=O)c1ccc(CO)c(F)c1.
What is the InChIKey of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide?
The InChIKey is UDFRTJITNRWRFR-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-2-22-16(5-7-21-22)17-13(6-8-25-17)10-20-18(24)12-3-4-14(11-23)15(19)9-12/h3-5,7,9,13,17,23H,2,6,8,10-11H2,1H3,(H,20,24)/t13-,17+/m0/s1.
What are the key properties of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide?
N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide has a molecular weight of 347.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-fluoro-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 120965680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).