N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide

C21H21F3N4O — CID 154878346

IUPACN-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide
SMILESCc1ccccc1-n1cc(CN(C)C(=O)c2ccccc2CCC(F)(F)F)nn1
InChIInChI=1S/C21H21F3N4O/c1-15-7-3-6-10-19(15)28-14-17(25-26-28)13-27(2)20(29)18-9-5-4-8-16(18)11-12-21(22,23)24/h3-10,14H,11-13H2,1-2H3
InChIKeyKWPSGFDKLNUMFV-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.34
Rot. Bonds6

About N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide

N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide (PubChem CID 154878346) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide
PubChem CID154878346
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC NameN-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide
SMILESCc1ccccc1-n1cc(CN(C)C(=O)c2ccccc2CCC(F)(F)F)nn1
InChIInChI=1S/C21H21F3N4O/c1-15-7-3-6-10-19(15)28-14-17(25-26-28)13-27(2)20(29)18-9-5-4-8-16(18)11-12-21(22,23)24/h3-10,14H,11-13H2,1-2H3
InChIKeyKWPSGFDKLNUMFV-UHFFFAOYSA-N
XLogP4.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide (CID 154878346) is N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide is Cc1ccccc1-n1cc(CN(C)C(=O)c2ccccc2CCC(F)(F)F)nn1.
What is the InChIKey of N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is KWPSGFDKLNUMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-15-7-3-6-10-19(15)28-14-17(25-26-28)13-27(2)20(29)18-9-5-4-8-16(18)11-12-21(22,23)24/h3-10,14H,11-13H2,1-2H3.
What are the key properties of N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide?
N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 402.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-2-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 154878346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).