1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone

C22H23F3N4O — CID 129166321

IUPAC1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC(C(F)(F)F)C3)cc2n1
InChIInChI=1S/C22H23F3N4O/c1-14(30)20-9-19(16-10-26-28(2)12-16)18-6-5-15(8-21(18)27-20)11-29-7-3-4-17(13-29)22(23,24)25/h5-6,8-10,12,17H,3-4,7,11,13H2,1-2H3
InChIKeyKGRNNHHCSSGDIG-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.61
Rot. Bonds4

About 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone

1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone (PubChem CID 129166321) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone
PubChem CID129166321
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC(C(F)(F)F)C3)cc2n1
InChIInChI=1S/C22H23F3N4O/c1-14(30)20-9-19(16-10-26-28(2)12-16)18-6-5-15(8-21(18)27-20)11-29-7-3-4-17(13-29)22(23,24)25/h5-6,8-10,12,17H,3-4,7,11,13H2,1-2H3
InChIKeyKGRNNHHCSSGDIG-UHFFFAOYSA-N
XLogP4.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone (CID 129166321) is 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone is CC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC(C(F)(F)F)C3)cc2n1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone?
The InChIKey is KGRNNHHCSSGDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-14(30)20-9-19(16-10-26-28(2)12-16)18-6-5-15(8-21(18)27-20)11-29-7-3-4-17(13-29)22(23,24)25/h5-6,8-10,12,17H,3-4,7,11,13H2,1-2H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone?
1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone has a molecular weight of 416.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-2-yl]ethanone is sourced from PubChem (CID 129166321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).