N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide

C20H17F3N4O2 — CID 118961976

IUPACN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(C2(F)COC2)cc1)Nc1cnn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C20H17F3N4O2/c21-16-6-3-14(7-17(16)22)10-27-24-9-18(26-27)25-19(28)8-13-1-4-15(5-2-13)20(23)11-29-12-20/h1-7,9H,8,10-12H2,(H,25,26,28)
InChIKeyIHKUTPFAQGSZLF-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.98
Rot. Bonds6

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

N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (PubChem CID 118961976) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
PubChem CID118961976
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(C2(F)COC2)cc1)Nc1cnn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C20H17F3N4O2/c21-16-6-3-14(7-17(16)22)10-27-24-9-18(26-27)25-19(28)8-13-1-4-15(5-2-13)20(23)11-29-12-20/h1-7,9H,8,10-12H2,(H,25,26,28)
InChIKeyIHKUTPFAQGSZLF-UHFFFAOYSA-N
XLogP2.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
CID 118560458
2-(2-fluorophenyl)-N-(2-phenyl-2H-1,2,3-triazol-4-yl)acetamide
CID 75398271
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 235
CID 118962049
US10246426, Example 53
CID 118962050
US10246426, Example 148
CID 118962065
US10246426, Example 172
CID 118962079

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (CID 118961976) is N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is O=C(Cc1ccc(C2(F)COC2)cc1)Nc1cnn(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The InChIKey is IHKUTPFAQGSZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-16-6-3-14(7-17(16)22)10-27-24-9-18(26-27)25-19(28)8-13-1-4-15(5-2-13)20(23)11-29-12-20/h1-7,9H,8,10-12H2,(H,25,26,28).
What are the key properties of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide has a molecular weight of 402.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118961976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).