1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea

C23H24F3N5O — CID 71237040

IUPAC1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIInChI=1S/C23H24F3N5O/c1-15-9-12-31(13-10-15)21-16(7-8-20(30-21)23(24,25)26)14-28-22(32)29-19-6-2-5-18-17(19)4-3-11-27-18/h2-8,11,15H,9-10,12-14H2,1H3,(H2,28,29,32)
InChIKeyQMKHFKVDSKKFND-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.21
Rot. Bonds4

About 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea

1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea (PubChem CID 71237040) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea.

Molecular Properties

Compound Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea
PubChem CID71237040
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIInChI=1S/C23H24F3N5O/c1-15-9-12-31(13-10-15)21-16(7-8-20(30-21)23(24,25)26)14-28-22(32)29-19-6-2-5-18-17(19)4-3-11-27-18/h2-8,11,15H,9-10,12-14H2,1H3,(H2,28,29,32)
InChIKeyQMKHFKVDSKKFND-UHFFFAOYSA-N
XLogP5.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea?
The IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea (CID 71237040) is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea.
What is the SMILES notation for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea?
The canonical SMILES for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea?
The InChIKey is QMKHFKVDSKKFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-15-9-12-31(13-10-15)21-16(7-8-20(30-21)23(24,25)26)14-28-22(32)29-19-6-2-5-18-17(19)4-3-11-27-18/h2-8,11,15H,9-10,12-14H2,1H3,(H2,28,29,32).
What are the key properties of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea?
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea has a molecular weight of 443.47 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea is sourced from PubChem (CID 71237040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).