4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide

C20H19F3N4O2 — CID 44599132

IUPAC4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCc1cc(F)c(OC(C)(C)c2nnc(-c3ccc(C(N)=O)cc3F)n2C)c(F)c1
InChIInChI=1S/C20H19F3N4O2/c1-10-7-14(22)16(15(23)8-10)29-20(2,3)19-26-25-18(27(19)4)12-6-5-11(17(24)28)9-13(12)21/h5-9H,1-4H3,(H2,24,28)
InChIKeyUTVBNEWAEVYWJV-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.62
Rot. Bonds5

About 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide

4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide (PubChem CID 44599132) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
PubChem CID44599132
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCc1cc(F)c(OC(C)(C)c2nnc(-c3ccc(C(N)=O)cc3F)n2C)c(F)c1
InChIInChI=1S/C20H19F3N4O2/c1-10-7-14(22)16(15(23)8-10)29-20(2,3)19-26-25-18(27(19)4)12-6-5-11(17(24)28)9-13(12)21/h5-9H,1-4H3,(H2,24,28)
InChIKeyUTVBNEWAEVYWJV-UHFFFAOYSA-N
XLogP3.62
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The IUPAC name of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide (CID 44599132) is 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide is Cc1cc(F)c(OC(C)(C)c2nnc(-c3ccc(C(N)=O)cc3F)n2C)c(F)c1.
What is the InChIKey of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The InChIKey is UTVBNEWAEVYWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-10-7-14(22)16(15(23)8-10)29-20(2,3)19-26-25-18(27(19)4)12-6-5-11(17(24)28)9-13(12)21/h5-9H,1-4H3,(H2,24,28).
What are the key properties of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide has a molecular weight of 404.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 44599132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).