N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide

C21H24FN5O2 — CID 121414019

IUPACN-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1cccc(C(C)(C)O)n1)C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C21H24FN5O2/c1-4-26(13-10-16-6-5-7-19(25-16)21(2,3)29)20(28)17-9-8-15(22)14-18(17)27-23-11-12-24-27/h5-9,11-12,14,29H,4,10,13H2,1-3H3
InChIKeyIGXJXPSSDRUBRY-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.73
Rot. Bonds7

About N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide

N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide (PubChem CID 121414019) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
PubChem CID121414019
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1cccc(C(C)(C)O)n1)C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C21H24FN5O2/c1-4-26(13-10-16-6-5-7-19(25-16)21(2,3)29)20(28)17-9-8-15(22)14-18(17)27-23-11-12-24-27/h5-9,11-12,14,29H,4,10,13H2,1-3H3
InChIKeyIGXJXPSSDRUBRY-UHFFFAOYSA-N
XLogP2.73
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,5S)-5-[2-[2-(hydroxymethyl)-4-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654337
[(2R,5S)-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654348
[(2R,5S)-5-[2-[4-(hydroxymethyl)-2-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654349
[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654350
2-{2-[(3R,6R)-1-{[4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-5-methyl-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314101
US10239838, Example 61
CID 121413926
US10155750, Example 36
CID 121440243
2-{5-Methyl-1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121305916
2-{5-Methyl-2-[(3R,6R)-6-methyl-1-{[2-(1H-pyrazol-1-yl)phenyl]carbonyl}piperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314102
2-(5-Methyl-2-{(3R,6R)-6-methyl-1-[(2-phenylpyridin-3-yl)carbonyl]piperidin-3-yl}-2H-1,2,3-triazol-4-yl)propan-2-ol
CID 121314104
2-(2-{(3R,6R)-1-[(2-Cyclopropylpyridin-3-yl)carbonyl]-6-methylpiperidin-3-yl}-2H-1,2,3-triazol-4-yl)propan-2-ol
CID 121314163
US10239838, Example 39
CID 121413901

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide (CID 121414019) is N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide is CCN(CCc1cccc(C(C)(C)O)n1)C(=O)c1ccc(F)cc1-n1nccn1.
What is the InChIKey of N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The InChIKey is IGXJXPSSDRUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-4-26(13-10-16-6-5-7-19(25-16)21(2,3)29)20(28)17-9-8-15(22)14-18(17)27-23-11-12-24-27/h5-9,11-12,14,29H,4,10,13H2,1-3H3.
What are the key properties of N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide has a molecular weight of 397.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 121414019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).