1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C27H25F3N8O3 — CID 146449545

IUPAC1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCNCC3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C27H25F3N8O3/c1-40-16-7-8-19-20(12-16)38(26(33-19)27(28,29)30)14-22(39)37-10-9-31-13-21(37)24-34-23(35-36-24)17-11-15-5-3-4-6-18(15)32-25(17)41-2/h3-8,11-12,21,31H,9-10,13-14H2,1-2H3,(H,34,35,36)
InChIKeyKQFQGRSAKXQWAX-UHFFFAOYSA-N
MW566.54 g/mol
LogP3.58
Rot. Bonds6

About 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449545) has the molecular formula C27H25F3N8O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID146449545
Molecular FormulaC27H25F3N8O3
Molecular Weight566.54 g/mol
Exact Mass566.20
IUPAC Name1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCNCC3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C27H25F3N8O3/c1-40-16-7-8-19-20(12-16)38(26(33-19)27(28,29)30)14-22(39)37-10-9-31-13-21(37)24-34-23(35-36-24)17-11-15-5-3-4-6-18(15)32-25(17)41-2/h3-8,11-12,21,31H,9-10,13-14H2,1-2H3,(H,34,35,36)
InChIKeyKQFQGRSAKXQWAX-UHFFFAOYSA-N
XLogP3.58
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449545) is 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCNCC3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.
What is the InChIKey of 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is KQFQGRSAKXQWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O3/c1-40-16-7-8-19-20(12-16)38(26(33-19)27(28,29)30)14-22(39)37-10-9-31-13-21(37)24-34-23(35-36-24)17-11-15-5-3-4-6-18(15)32-25(17)41-2/h3-8,11-12,21,31H,9-10,13-14H2,1-2H3,(H,34,35,36).
What are the key properties of 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 566.54 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).