2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide

C18H17F4N5O2 — CID 92564912

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide
SMILESCc1nc(C)n(CC(=O)NCCn2c(C(F)(F)F)cc(=O)c3cccc(F)c32)n1
InChIInChI=1S/C18H17F4N5O2/c1-10-24-11(2)27(25-10)9-16(29)23-6-7-26-15(18(20,21)22)8-14(28)12-4-3-5-13(19)17(12)26/h3-5,8H,6-7,9H2,1-2H3,(H,23,29)
InChIKeyZEUJACVIWJNYPJ-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.18
Rot. Bonds5

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide (PubChem CID 92564912) has the molecular formula C18H17F4N5O2 and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide
PubChem CID92564912
Molecular FormulaC18H17F4N5O2
Molecular Weight411.36 g/mol
Exact Mass411.13
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide
SMILESCc1nc(C)n(CC(=O)NCCn2c(C(F)(F)F)cc(=O)c3cccc(F)c32)n1
InChIInChI=1S/C18H17F4N5O2/c1-10-24-11(2)27(25-10)9-16(29)23-6-7-26-15(18(20,21)22)8-14(28)12-4-3-5-13(19)17(12)26/h3-5,8H,6-7,9H2,1-2H3,(H,23,29)
InChIKeyZEUJACVIWJNYPJ-UHFFFAOYSA-N
XLogP2.18
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide (CID 92564912) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide is Cc1nc(C)n(CC(=O)NCCn2c(C(F)(F)F)cc(=O)c3cccc(F)c32)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide?
The InChIKey is ZEUJACVIWJNYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O2/c1-10-24-11(2)27(25-10)9-16(29)23-6-7-26-15(18(20,21)22)8-14(28)12-4-3-5-13(19)17(12)26/h3-5,8H,6-7,9H2,1-2H3,(H,23,29).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide has a molecular weight of 411.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide is sourced from PubChem (CID 92564912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).