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

C21H20F2N4O2 — CID 118962157

IUPACN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
SMILESCC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C21H20F2N4O2/c1-21(12-29-13-21)16-5-2-14(3-6-16)9-20(28)25-19-10-24-27(26-19)11-15-4-7-17(22)18(23)8-15/h2-8,10H,9,11-13H2,1H3,(H,25,26,28)
InChIKeyAWCWWPRKVDHVMJ-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.07
Rot. Bonds6

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

N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide (PubChem CID 118962157) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
PubChem CID118962157
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
SMILESCC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C21H20F2N4O2/c1-21(12-29-13-21)16-5-2-14(3-6-16)9-20(28)25-19-10-24-27(26-19)11-15-4-7-17(22)18(23)8-15/h2-8,10H,9,11-13H2,1H3,(H,25,26,28)
InChIKeyAWCWWPRKVDHVMJ-UHFFFAOYSA-N
XLogP3.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide (CID 118962157) is N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide is CC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc2)COC1.
What is the InChIKey of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The InChIKey is AWCWWPRKVDHVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-21(12-29-13-21)16-5-2-14(3-6-16)9-20(28)25-19-10-24-27(26-19)11-15-4-7-17(22)18(23)8-15/h2-8,10H,9,11-13H2,1H3,(H,25,26,28).
What are the key properties of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide has a molecular weight of 398.41 g/mol, XLogP of 3.07, 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-methyloxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118962157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).