N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide

C18H22FN3O2 — CID 129006150

IUPACN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide
SMILESCCn1cc([C@H]2OCCC[C@@H]2NC(=O)c2cccc(C)c2F)cn1
InChIInChI=1S/C18H22FN3O2/c1-3-22-11-13(10-20-22)17-15(8-5-9-24-17)21-18(23)14-7-4-6-12(2)16(14)19/h4,6-7,10-11,15,17H,3,5,8-9H2,1-2H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyBSSOENNHTUBPJX-DOTOQJQBSA-N
MW331.39 g/mol
LogP3.00
Rot. Bonds4

About N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide

N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide (PubChem CID 129006150) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide
PubChem CID129006150
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide
SMILESCCn1cc([C@H]2OCCC[C@@H]2NC(=O)c2cccc(C)c2F)cn1
InChIInChI=1S/C18H22FN3O2/c1-3-22-11-13(10-20-22)17-15(8-5-9-24-17)21-18(23)14-7-4-6-12(2)16(14)19/h4,6-7,10-11,15,17H,3,5,8-9H2,1-2H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyBSSOENNHTUBPJX-DOTOQJQBSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1H-indole-7-carboxamide
CID 129006077
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-(3-fluoro-4-pyridinyl)urea
CID 128993229
N-[4-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]cyclohexyl]acetamide
CID 128981450
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 128970251
butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate
CID 136588873
1-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
CID 166407891
2-[cyclopropyl(ethyl)amino]-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]acetamide
CID 129006245
(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
CID 129370432
1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
CID 96565943
2-(diethylamino)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
CID 128966088
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129342159
5-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 146135749

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide?
The IUPAC name of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide (CID 129006150) is N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide is CCn1cc([C@H]2OCCC[C@@H]2NC(=O)c2cccc(C)c2F)cn1.
What is the InChIKey of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide?
The InChIKey is BSSOENNHTUBPJX-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-3-22-11-13(10-20-22)17-15(8-5-9-24-17)21-18(23)14-7-4-6-12(2)16(14)19/h4,6-7,10-11,15,17H,3,5,8-9H2,1-2H3,(H,21,23)/t15-,17+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide?
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide has a molecular weight of 331.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 129006150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).