N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide

C21H24FN5O2 — CID 121413926

IUPACN-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1ccc(C(C)(C)O)cn1)C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C21H24FN5O2/c1-4-26(12-9-17-7-5-15(14-23-17)21(2,3)29)20(28)18-8-6-16(22)13-19(18)27-24-10-11-25-27/h5-8,10-11,13-14,29H,4,9,12H2,1-3H3
InChIKeyXTRIJUNORZKAMF-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.73
Rot. Bonds7

About N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide

N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide (PubChem CID 121413926) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
PubChem CID121413926
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1ccc(C(C)(C)O)cn1)C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C21H24FN5O2/c1-4-26(12-9-17-7-5-15(14-23-17)21(2,3)29)20(28)18-8-6-16(22)13-19(18)27-24-10-11-25-27/h5-8,10-11,13-14,29H,4,9,12H2,1-3H3
InChIKeyXTRIJUNORZKAMF-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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide (CID 121413926) is N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide is CCN(CCc1ccc(C(C)(C)O)cn1)C(=O)c1ccc(F)cc1-n1nccn1.
What is the InChIKey of N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The InChIKey is XTRIJUNORZKAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-4-26(12-9-17-7-5-15(14-23-17)21(2,3)29)20(28)18-8-6-16(22)13-19(18)27-24-10-11-25-27/h5-8,10-11,13-14,29H,4,9,12H2,1-3H3.
What are the key properties of N-ethyl-4-fluoro-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
N-ethyl-4-fluoro-N-[2-[5-(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-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 121413926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).