N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide

C22H20FN5O2 — CID 118962049

IUPACN-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESCc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)ccc1C#N
InChIInChI=1S/C22H20FN5O2/c1-15-8-17(2-5-18(15)10-24)12-28-25-11-20(27-28)26-21(29)9-16-3-6-19(7-4-16)22(23)13-30-14-22/h2-8,11H,9,12-14H2,1H3,(H,26,27,29)
InChIKeyLAJXKXPBBQCFBZ-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.88
Rot. Bonds6

About N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide

N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (PubChem CID 118962049) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
PubChem CID118962049
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC NameN-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESCc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)ccc1C#N
InChIInChI=1S/C22H20FN5O2/c1-15-8-17(2-5-18(15)10-24)12-28-25-11-20(27-28)26-21(29)9-16-3-6-19(7-4-16)22(23)13-30-14-22/h2-8,11H,9,12-14H2,1H3,(H,26,27,29)
InChIKeyLAJXKXPBBQCFBZ-UHFFFAOYSA-N
XLogP2.88
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide with MolForge

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Related Compounds

US10246426, Example 14
CID 118961976
US10246426, Example 195
CID 118962003
US10246426, Example 249
CID 118962020
US10246426, Example 20
CID 118962030
US10246426, Example 1
CID 118962038
US10246426, Example 54
CID 118962041
US10246426, Example 5
CID 118962042
US10246426, Example 53
CID 118962050
US10246426, Example 241
CID 118962062
US10246426, Example 214
CID 118962068
US10246426, Example 172
CID 118962079
US10246426, Example 198
CID 118962127

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (CID 118962049) is N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is Cc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)ccc1C#N.
What is the InChIKey of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The InChIKey is LAJXKXPBBQCFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-15-8-17(2-5-18(15)10-24)12-28-25-11-20(27-28)26-21(29)9-16-3-6-19(7-4-16)22(23)13-30-14-22/h2-8,11H,9,12-14H2,1H3,(H,26,27,29).
What are the key properties of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide has a molecular weight of 405.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118962049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).