3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide

C21H21F3N4O2 — CID 100654095

IUPAC3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide
SMILESCOc1ccccc1CCC(=O)Nc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C21H21F3N4O2/c1-14-20(25-19(29)12-9-16-5-3-4-6-18(16)30-2)26-27-28(14)13-15-7-10-17(11-8-15)21(22,23)24/h3-8,10-11H,9,12-13H2,1-2H3,(H,25,29)
InChIKeyLXYPULQDOUTANV-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.23
Rot. Bonds7

About 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide

3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide (PubChem CID 100654095) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide
PubChem CID100654095
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide
SMILESCOc1ccccc1CCC(=O)Nc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C21H21F3N4O2/c1-14-20(25-19(29)12-9-16-5-3-4-6-18(16)30-2)26-27-28(14)13-15-7-10-17(11-8-15)21(22,23)24/h3-8,10-11H,9,12-13H2,1-2H3,(H,25,29)
InChIKeyLXYPULQDOUTANV-UHFFFAOYSA-N
XLogP4.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide (CID 100654095) is 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide is COc1ccccc1CCC(=O)Nc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide?
The InChIKey is LXYPULQDOUTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-14-20(25-19(29)12-9-16-5-3-4-6-18(16)30-2)26-27-28(14)13-15-7-10-17(11-8-15)21(22,23)24/h3-8,10-11H,9,12-13H2,1-2H3,(H,25,29).
What are the key properties of 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide?
3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide has a molecular weight of 418.42 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide is sourced from PubChem (CID 100654095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).