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

C21H20F4N4O2 — CID 56941973

IUPAC3-fluoro-4-[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)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H20F4N4O2/c1-10(2)29-19(13-6-5-11(18(26)30)7-14(13)23)27-28-20(29)21(3,4)31-17-15(24)8-12(22)9-16(17)25/h5-10H,1-4H3,(H2,26,30)
InChIKeyNZDMVTVSABUXKT-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.50
Rot. Bonds6

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

3-fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 56941973) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
PubChem CID56941973
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name3-fluoro-4-[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)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H20F4N4O2/c1-10(2)29-19(13-6-5-11(18(26)30)7-14(13)23)27-28-20(29)21(3,4)31-17-15(24)8-12(22)9-16(17)25/h5-10H,1-4H3,(H2,26,30)
InChIKeyNZDMVTVSABUXKT-UHFFFAOYSA-N
XLogP4.50
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-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 3-fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (CID 56941973) is 3-fluoro-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 3-fluoro-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 3-fluoro-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)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is NZDMVTVSABUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-10(2)29-19(13-6-5-11(18(26)30)7-14(13)23)27-28-20(29)21(3,4)31-17-15(24)8-12(22)9-16(17)25/h5-10H,1-4H3,(H2,26,30).
What are the key properties of 3-fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
3-fluoro-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 436.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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 56941973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).