2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

C22H19F5N4O2 — CID 58011954

IUPAC2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)Cn1nc(-c2ccc(F)cc2F)n(C2CC2)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F5N4O2/c1-12(13-3-2-4-14(9-13)22(25,26)27)28-19(32)11-30-21(33)31(16-6-7-16)20(29-30)17-8-5-15(23)10-18(17)24/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,28,32)
InChIKeyFUGRFBULRZLTBI-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.22
Rot. Bonds6

About 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58011954) has the molecular formula C22H19F5N4O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID58011954
Molecular FormulaC22H19F5N4O2
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC Name2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)Cn1nc(-c2ccc(F)cc2F)n(C2CC2)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F5N4O2/c1-12(13-3-2-4-14(9-13)22(25,26)27)28-19(32)11-30-21(33)31(16-6-7-16)20(29-30)17-8-5-15(23)10-18(17)24/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,28,32)
InChIKeyFUGRFBULRZLTBI-UHFFFAOYSA-N
XLogP4.22
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 58011954) is 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is CC(NC(=O)Cn1nc(-c2ccc(F)cc2F)n(C2CC2)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is FUGRFBULRZLTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O2/c1-12(13-3-2-4-14(9-13)22(25,26)27)28-19(32)11-30-21(33)31(16-6-7-16)20(29-30)17-8-5-15(23)10-18(17)24/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,28,32).
What are the key properties of 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 466.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58011954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).