4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide

C21H21F3N4O2 — CID 44599133

IUPAC4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H21F3N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29)
InChIKeyJRMRPFVGEJYJCP-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.36
Rot. Bonds6

About 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide

4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 44599133) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
PubChem CID44599133
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H21F3N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29)
InChIKeyJRMRPFVGEJYJCP-UHFFFAOYSA-N
XLogP4.36
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (CID 44599133) is 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is JRMRPFVGEJYJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29).
What are the key properties of 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 418.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 44599133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).