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

C21H19F3N4O2 — CID 44598956

IUPAC4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2F)n1C1CC1
InChIInChI=1S/C21H19F3N4O2/c1-21(2,30-17-8-4-12(22)10-16(17)24)20-27-26-19(28(20)13-5-6-13)14-7-3-11(18(25)29)9-15(14)23/h3-4,7-10,13H,5-6H2,1-2H3,(H2,25,29)
InChIKeyTXQQNXFLXHFHPG-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.11
Rot. Bonds6

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

4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide (PubChem CID 44598956) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
PubChem CID44598956
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
SMILESCC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2F)n1C1CC1
InChIInChI=1S/C21H19F3N4O2/c1-21(2,30-17-8-4-12(22)10-16(17)24)20-27-26-19(28(20)13-5-6-13)14-7-3-11(18(25)29)9-15(14)23/h3-4,7-10,13H,5-6H2,1-2H3,(H2,25,29)
InChIKeyTXQQNXFLXHFHPG-UHFFFAOYSA-N
XLogP4.11
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide with MolForge

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Related Compounds

Clofutriben
CID 44598960
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
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
4-[4-Ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
CID 44598957
5-[4-Ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 44598959
4-[5-[2-(2,6-Difluoro-4-methylphenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
CID 44599132
4-[5-[2-(2,4-Difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
CID 44599134
3-Chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 56941972

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The IUPAC name of 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide (CID 44598956) is 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide is CC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2F)n1C1CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
The InChIKey is TXQQNXFLXHFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-21(2,30-17-8-4-12(22)10-16(17)24)20-27-26-19(28(20)13-5-6-13)14-7-3-11(18(25)29)9-15(14)23/h3-4,7-10,13H,5-6H2,1-2H3,(H2,25,29).
What are the key properties of 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide?
4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide has a molecular weight of 416.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 44598956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).