4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C21H20F4N4O2 — CID 153404397

IUPAC4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(F)c(-c2nc(COCc3ccccc3)nn2C)cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H20F4N4O2/c1-13-8-17(22)16(9-15(13)20(30)26-12-21(23,24)25)19-27-18(28-29(19)2)11-31-10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,26,30)
InChIKeyWPAYMVYRHZABHY-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.94
Rot. Bonds7

About 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 153404397) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID153404397
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(F)c(-c2nc(COCc3ccccc3)nn2C)cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H20F4N4O2/c1-13-8-17(22)16(9-15(13)20(30)26-12-21(23,24)25)19-27-18(28-29(19)2)11-31-10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,26,30)
InChIKeyWPAYMVYRHZABHY-UHFFFAOYSA-N
XLogP3.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Related Compounds

4-fluoro-2-methyl-5-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 153404383
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid
CID 157022652
5-(benzylsulfamoyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51166535
5-(3-amino-5-methylpyrazol-1-yl)-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 157022662
1-methyl-3-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 45497134
4-fluoro-2-methyl-5-(5-methyl-3-methylsulfinylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 157022648
ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 15057648
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
2-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 46451358
2-fluoro-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 62510396
2-naphthalen-1-yl-N-(2,2,2-trifluoroethyl)quinoline-4-carboxamide
CID 7535347

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 153404397) is 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(F)c(-c2nc(COCc3ccccc3)nn2C)cc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WPAYMVYRHZABHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-13-8-17(22)16(9-15(13)20(30)26-12-21(23,24)25)19-27-18(28-29(19)2)11-31-10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,26,30).
What are the key properties of 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 436.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 153404397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).