N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide

C22H23FN4O4 — CID 118962032

IUPACN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(OCC4COC4)cc3)n2)ccc1F
InChIInChI=1S/C22H23FN4O4/c1-29-20-8-16(4-7-19(20)23)11-27-24-10-21(26-27)25-22(28)9-15-2-5-18(6-3-15)31-14-17-12-30-13-17/h2-8,10,17H,9,11-14H2,1H3,(H,25,26,28)
InChIKeyMNCDULUOMNZVRC-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.68
Rot. Bonds9

About N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide

N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide (PubChem CID 118962032) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide
PubChem CID118962032
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC NameN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(OCC4COC4)cc3)n2)ccc1F
InChIInChI=1S/C22H23FN4O4/c1-29-20-8-16(4-7-19(20)23)11-27-24-10-21(26-27)25-22(28)9-15-2-5-18(6-3-15)31-14-17-12-30-13-17/h2-8,10,17H,9,11-14H2,1H3,(H,25,26,28)
InChIKeyMNCDULUOMNZVRC-UHFFFAOYSA-N
XLogP2.68
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
The IUPAC name of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide (CID 118962032) is N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc(OCC4COC4)cc3)n2)ccc1F.
What is the InChIKey of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
The InChIKey is MNCDULUOMNZVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-29-20-8-16(4-7-19(20)23)11-27-24-10-21(26-27)25-22(28)9-15-2-5-18(6-3-15)31-14-17-12-30-13-17/h2-8,10,17H,9,11-14H2,1H3,(H,25,26,28).
What are the key properties of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide has a molecular weight of 426.45 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide is sourced from PubChem (CID 118962032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).