N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

C18H14F4N4O3 — CID 156565643

IUPACN-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C18H14F4N4O3/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyGUUZGOTVPFAHPA-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.45
Rot. Bonds6

About N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156565643) has the molecular formula C18H14F4N4O3 and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID156565643
Molecular FormulaC18H14F4N4O3
Molecular Weight410.33 g/mol
Exact Mass410.10
IUPAC NameN-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C18H14F4N4O3/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyGUUZGOTVPFAHPA-UHFFFAOYSA-N
XLogP3.45
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (CID 156565643) is N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is COc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is GUUZGOTVPFAHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 410.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156565643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).