(4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone

C25H25FN6O2 — CID 53306286

IUPAC(4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(F)cc5)CC4)nn3)c2c1
InChIInChI=1S/C25H25FN6O2/c1-17-13-24(22-14-21(34-2)7-8-23(22)27-17)32-16-20(28-29-32)15-30-9-11-31(12-10-30)25(33)18-3-5-19(26)6-4-18/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyMELYRBUGLGYAJS-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.23
Rot. Bonds5

About (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone

(4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone (PubChem CID 53306286) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone
PubChem CID53306286
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name(4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(F)cc5)CC4)nn3)c2c1
InChIInChI=1S/C25H25FN6O2/c1-17-13-24(22-14-21(34-2)7-8-23(22)27-17)32-16-20(28-29-32)15-30-9-11-31(12-10-30)25(33)18-3-5-19(26)6-4-18/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyMELYRBUGLGYAJS-UHFFFAOYSA-N
XLogP3.23
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone (CID 53306286) is (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone is COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(F)cc5)CC4)nn3)c2c1.
What is the InChIKey of (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is MELYRBUGLGYAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-17-13-24(22-14-21(34-2)7-8-23(22)27-17)32-16-20(28-29-32)15-30-9-11-31(12-10-30)25(33)18-3-5-19(26)6-4-18/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 460.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53306286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).