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

C20H18F4N4O2 — CID 44598957

IUPAC4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCCn1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18F4N4O2/c1-4-28-18(12-6-5-10(17(25)29)7-13(12)22)26-27-19(28)20(2,3)30-16-14(23)8-11(21)9-15(16)24/h5-9H,4H2,1-3H3,(H2,25,29)
InChIKeyAFAASTOUYAQKRK-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.93
Rot. Bonds6

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

4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide (PubChem CID 44598957) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
PubChem CID44598957
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCCn1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18F4N4O2/c1-4-28-18(12-6-5-10(17(25)29)7-13(12)22)26-27-19(28)20(2,3)30-16-14(23)8-11(21)9-15(16)24/h5-9H,4H2,1-3H3,(H2,25,29)
InChIKeyAFAASTOUYAQKRK-UHFFFAOYSA-N
XLogP3.93
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The IUPAC name of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide (CID 44598957) is 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide is CCn1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The InChIKey is AFAASTOUYAQKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-4-28-18(12-6-5-10(17(25)29)7-13(12)22)26-27-19(28)20(2,3)30-16-14(23)8-11(21)9-15(16)24/h5-9H,4H2,1-3H3,(H2,25,29).
What are the key properties of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide has a molecular weight of 422.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 44598957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).