N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide

C22H22F6N4O — CID 87300784

About N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide

N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide (PubChem CID 87300784) has the molecular formula C22H22F6N4O and a molecular weight of 472.43 g/mol. Its IUPAC name is N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
• PubChem CID: 87300784
• Molecular Formula: C22H22F6N4O
• Molecular Weight: 472.43 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
• SMILES: Cc1c(C(C)NC(=O)c2cccc3ccc(C(C)(C)C(F)(F)F)nc23)cnn1CC(F)(F)F
• InChI: InChI=1S/C22H22F6N4O/c1-12(16-10-29-32(13(16)2)11-21(23,24)25)30-19(33)15-7-5-6-14-8-9-17(31-18(14)15)20(3,4)22(26,27)28/h5-10,12H,11H2,1-4H3,(H,30,33)
• InChIKey: QJGKVONNMWLZKP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?

The IUPAC name of N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide (CID 87300784) is N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide.

What is the SMILES notation for N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?

The canonical SMILES for N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide is Cc1c(C(C)NC(=O)c2cccc3ccc(C(C)(C)C(F)(F)F)nc23)cnn1CC(F)(F)F.

What is the InChIKey of N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?

The InChIKey is QJGKVONNMWLZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O/c1-12(16-10-29-32(13(16)2)11-21(23,24)25)30-19(33)15-7-5-6-14-8-9-17(31-18(14)15)20(3,4)22(26,27)28/h5-10,12H,11H2,1-4H3,(H,30,33).

What are the key properties of N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?

N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide is sourced from PubChem (CID 87300784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).