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

C21H18ClF3N4O2 — CID 56941972

IUPAC3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)(Oc1c(F)cc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n1C1CC1
InChIInChI=1S/C21H18ClF3N4O2/c1-21(2,31-17-15(24)8-11(23)9-16(17)25)20-28-27-19(29(20)12-4-5-12)13-6-3-10(18(26)30)7-14(13)22/h3,6-9,12H,4-5H2,1-2H3,(H2,26,30)
InChIKeyJLJUOEFHMCXSOU-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.76
Rot. Bonds6

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

3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 56941972) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
PubChem CID56941972
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)(Oc1c(F)cc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n1C1CC1
InChIInChI=1S/C21H18ClF3N4O2/c1-21(2,31-17-15(24)8-11(23)9-16(17)25)20-28-27-19(29(20)12-4-5-12)13-6-3-10(18(26)30)7-14(13)22/h3,6-9,12H,4-5H2,1-2H3,(H2,26,30)
InChIKeyJLJUOEFHMCXSOU-UHFFFAOYSA-N
XLogP4.76
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (CID 56941972) is 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is CC(C)(Oc1c(F)cc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n1C1CC1.
What is the InChIKey of 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is JLJUOEFHMCXSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-21(2,31-17-15(24)8-11(23)9-16(17)25)20-28-27-19(29(20)12-4-5-12)13-6-3-10(18(26)30)7-14(13)22/h3,6-9,12H,4-5H2,1-2H3,(H2,26,30).
What are the key properties of 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 450.85 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 56941972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).