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

C23H23ClF3N5O — CID 71513609

IUPAC1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(Cl)nccc23)CC1
InChIInChI=1S/C23H23ClF3N5O/c1-14-8-11-32(12-9-14)21-15(5-6-19(31-21)23(25,26)27)13-29-22(33)30-18-4-2-3-17-16(18)7-10-28-20(17)24/h2-7,10,14H,8-9,11-13H2,1H3,(H2,29,30,33)
InChIKeyAHFQZAOUNJTPGH-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.86
Rot. Bonds4

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

1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71513609) has the molecular formula C23H23ClF3N5O and a molecular weight of 477.92 g/mol. Its IUPAC name is 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71513609
Molecular FormulaC23H23ClF3N5O
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(Cl)nccc23)CC1
InChIInChI=1S/C23H23ClF3N5O/c1-14-8-11-32(12-9-14)21-15(5-6-19(31-21)23(25,26)27)13-29-22(33)30-18-4-2-3-17-16(18)7-10-28-20(17)24/h2-7,10,14H,8-9,11-13H2,1H3,(H2,29,30,33)
InChIKeyAHFQZAOUNJTPGH-UHFFFAOYSA-N
XLogP5.86
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71513609) is 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(Cl)nccc23)CC1.
What is the InChIKey of 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is AHFQZAOUNJTPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O/c1-14-8-11-32(12-9-14)21-15(5-6-19(31-21)23(25,26)27)13-29-22(33)30-18-4-2-3-17-16(18)7-10-28-20(17)24/h2-7,10,14H,8-9,11-13H2,1H3,(H2,29,30,33).
What are the key properties of 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 477.92 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71513609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).