N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide

C20H16F4N6O2 — CID 118962067

IUPACN-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
SMILESCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(OC(F)(F)F)c(F)c4)n3)ccc21
InChIInChI=1S/C20H16F4N6O2/c1-29-16-4-2-12(6-14(16)9-25-29)8-19(31)27-18-10-26-30(28-18)11-13-3-5-17(15(21)7-13)32-20(22,23)24/h2-7,9-10H,8,11H2,1H3,(H,27,28,31)
InChIKeyKPOQBQVYWPRCIQ-UHFFFAOYSA-N
MW448.38 g/mol
LogP3.43
Rot. Bonds6

About N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide

N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide (PubChem CID 118962067) has the molecular formula C20H16F4N6O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
PubChem CID118962067
Molecular FormulaC20H16F4N6O2
Molecular Weight448.38 g/mol
Exact Mass448.13
IUPAC NameN-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
SMILESCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(OC(F)(F)F)c(F)c4)n3)ccc21
InChIInChI=1S/C20H16F4N6O2/c1-29-16-4-2-12(6-14(16)9-25-29)8-19(31)27-18-10-26-30(28-18)11-13-3-5-17(15(21)7-13)32-20(22,23)24/h2-7,9-10H,8,11H2,1H3,(H,27,28,31)
InChIKeyKPOQBQVYWPRCIQ-UHFFFAOYSA-N
XLogP3.43
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
The IUPAC name of N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide (CID 118962067) is N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide.
What is the SMILES notation for N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
The canonical SMILES for N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide is Cn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(OC(F)(F)F)c(F)c4)n3)ccc21.
What is the InChIKey of N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
The InChIKey is KPOQBQVYWPRCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O2/c1-29-16-4-2-12(6-14(16)9-25-29)8-19(31)27-18-10-26-30(28-18)11-13-3-5-17(15(21)7-13)32-20(22,23)24/h2-7,9-10H,8,11H2,1H3,(H,27,28,31).
What are the key properties of N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide has a molecular weight of 448.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide is sourced from PubChem (CID 118962067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).