N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide

C18H22FN3O2 — CID 50950466

IUPACN-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide
SMILESCC[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2cc(F)ccc2-n2cccn2)O1
InChIInChI=1S/C18H22FN3O2/c1-3-15-10-14(21-12(2)23)11-18(24-15)16-9-13(19)5-6-17(16)22-8-4-7-20-22/h4-9,14-15,18H,3,10-11H2,1-2H3,(H,21,23)/t14-,15+,18+/m1/s1
InChIKeyNTHKKBVBBUOBLZ-VKJFTORMSA-N
MW331.39 g/mol
LogP3.15
Rot. Bonds4

About N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide

N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide (PubChem CID 50950466) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide
PubChem CID50950466
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide
SMILESCC[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2cc(F)ccc2-n2cccn2)O1
InChIInChI=1S/C18H22FN3O2/c1-3-15-10-14(21-12(2)23)11-18(24-15)16-9-13(19)5-6-17(16)22-8-4-7-20-22/h4-9,14-15,18H,3,10-11H2,1-2H3,(H,21,23)/t14-,15+,18+/m1/s1
InChIKeyNTHKKBVBBUOBLZ-VKJFTORMSA-N
XLogP3.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine
CID 71656802
N-((2S,3R)-4-(4-(3-(1H-pyrazol-1-yl)phenyl)tetrahydro-2H-pyran-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52948341
(2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine
CID 71656801
1-[2-(Dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(ethoxymethyl)phenyl]urea
CID 72010246
2-(2,4-difluorophenoxy)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide
CID 72930936
1-(2-(3-(4-Fluorophenyl)-1-phenyl-1h-pyrazol-4-yl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-3(2h)-yl)ethanone
CID 129883886
N-[(2S*,4R*,6S*)-2-benzyl-6-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50958700
[1-(4-Fluorophenyl)pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 16677759
N-[(2S*,4R*,6R*)-2-(1-allyl-1H-pyrazol-4-yl)-6-(3,5-difluorophenyl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50949848
N-[(2S*,4R*,6S*)-2-(1-allyl-3-methyl-1H-pyrazol-4-yl)-6-ethyltetrahydro-2H-pyran-4-yl]benzamide
CID 50951035
N-{(2R*,4R*,6S*)-2-phenyl-6-[3-(1H-pyrazol-1-ylmethyl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide
CID 50954174
N-[(2S,4R,6S)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-(2-methylpropyl)oxan-4-yl]acetamide
CID 50960193

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide (CID 50950466) is N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide is CC[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2cc(F)ccc2-n2cccn2)O1.
What is the InChIKey of N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide?
The InChIKey is NTHKKBVBBUOBLZ-VKJFTORMSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-3-15-10-14(21-12(2)23)11-18(24-15)16-9-13(19)5-6-17(16)22-8-4-7-20-22/h4-9,14-15,18H,3,10-11H2,1-2H3,(H,21,23)/t14-,15+,18+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide has a molecular weight of 331.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-ethyl-6-(5-fluoro-2-pyrazol-1-ylphenyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50950466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).