1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C23H24F3N5O — CID 71237137

IUPAC1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cncc3ccccc23)CC1
InChIInChI=1S/C23H24F3N5O/c1-15-8-10-31(11-9-15)21-17(6-7-20(30-21)23(24,25)26)13-28-22(32)29-19-14-27-12-16-4-2-3-5-18(16)19/h2-7,12,14-15H,8-11,13H2,1H3,(H2,28,29,32)
InChIKeyMKUBFCVRGJSXNZ-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.21
Rot. Bonds4

About 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71237137) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71237137
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cncc3ccccc23)CC1
InChIInChI=1S/C23H24F3N5O/c1-15-8-10-31(11-9-15)21-17(6-7-20(30-21)23(24,25)26)13-28-22(32)29-19-14-27-12-16-4-2-3-5-18(16)19/h2-7,12,14-15H,8-11,13H2,1H3,(H2,28,29,32)
InChIKeyMKUBFCVRGJSXNZ-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-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71237137) is 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cncc3ccccc23)CC1.
What is the InChIKey of 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is MKUBFCVRGJSXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-15-8-10-31(11-9-15)21-17(6-7-20(30-21)23(24,25)26)13-28-22(32)29-19-14-27-12-16-4-2-3-5-18(16)19/h2-7,12,14-15H,8-11,13H2,1H3,(H2,28,29,32).
What are the key properties of 1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea 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-isoquinolin-4-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71237137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).