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

C19H16ClF3N4O2 — CID 44598960

IUPAC4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H16ClF3N4O2/c1-19(2,29-15-13(22)7-10(20)8-14(15)23)18-26-25-17(27(18)3)11-5-4-9(16(24)28)6-12(11)21/h4-8H,1-3H3,(H2,24,28)
InChIKeyCMQOKZCYVZFZLZ-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.97
Rot. Bonds5

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

4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide (PubChem CID 44598960) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
PubChem CID44598960
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H16ClF3N4O2/c1-19(2,29-15-13(22)7-10(20)8-14(15)23)18-26-25-17(27(18)3)11-5-4-9(16(24)28)6-12(11)21/h4-8H,1-3H3,(H2,24,28)
InChIKeyCMQOKZCYVZFZLZ-UHFFFAOYSA-N
XLogP3.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-Cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
CID 44598956
4-[4-Propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 44599133
4-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide
CID 44599136
4-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide
CID 44599137
11beta-HSD1-IN-1
CID 44601374
3-(2-Chlorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941834
3-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 56941835
3-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 56941836
3-Fluoro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 56941971
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
3-Chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244181
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methoxy]benzamide
CID 121586328

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide (CID 44598960) is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide is Cn1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The InChIKey is CMQOKZCYVZFZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-19(2,29-15-13(22)7-10(20)8-14(15)23)18-26-25-17(27(18)3)11-5-4-9(16(24)28)6-12(11)21/h4-8H,1-3H3,(H2,24,28).
What are the key properties of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide?
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide has a molecular weight of 424.81 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 44598960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).