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

C22H20FN5O3 — CID 118962055

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(OCC4COC4)cc3)n2)cc1F
InChIInChI=1S/C22H20FN5O3/c23-20-7-16(1-4-18(20)9-24)11-28-25-10-21(27-28)26-22(29)8-15-2-5-19(6-3-15)31-14-17-12-30-13-17/h1-7,10,17H,8,11-14H2,(H,26,27,29)
InChIKeyMCRXSXDTNCYOQQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.54
Rot. Bonds8

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

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide (PubChem CID 118962055) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide
PubChem CID118962055
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(OCC4COC4)cc3)n2)cc1F
InChIInChI=1S/C22H20FN5O3/c23-20-7-16(1-4-18(20)9-24)11-28-25-10-21(27-28)26-22(29)8-15-2-5-19(6-3-15)31-14-17-12-30-13-17/h1-7,10,17H,8,11-14H2,(H,26,27,29)
InChIKeyMCRXSXDTNCYOQQ-UHFFFAOYSA-N
XLogP2.54
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide with MolForge

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Related Compounds

US10246426, Example 154
CID 118961973
US10246426, Example 184
CID 118961982
US10246426, Example 158
CID 118961996
US10246426, Example 130
CID 118962001
US10246426, Example 218
CID 118962004
US10246426, Example 123
CID 118962010
US10246426, Example 181
CID 118962012
US10246426, Example 119
CID 118962024
US10246426, Example 153
CID 118962025
US10246426, Example 108
CID 118962032
US10246426, Example 233
CID 118962044
US10246426, Example 112
CID 118962051

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide (CID 118962055) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide is N#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(OCC4COC4)cc3)n2)cc1F.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
The InChIKey is MCRXSXDTNCYOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c23-20-7-16(1-4-18(20)9-24)11-28-25-10-21(27-28)26-22(29)8-15-2-5-19(6-3-15)31-14-17-12-30-13-17/h1-7,10,17H,8,11-14H2,(H,26,27,29).
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide?
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide has a molecular weight of 421.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(oxetan-3-ylmethoxy)phenyl]acetamide is sourced from PubChem (CID 118962055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).