1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

C26H32ClN5O2 — CID 45486729

About 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 45486729) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
• PubChem CID: 45486729
• Molecular Formula: C26H32ClN5O2
• Molecular Weight: 482.03 g/mol
• Exact Mass: 481.22
• IUPAC Name: 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
• SMILES: C[C@@H]1CCC[C@H](C)N1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
• InChI: InChI=1S/C26H32ClN5O2/c1-18-5-4-6-19(2)32(18)15-16-34-25-12-11-22(17-23(25)24-13-14-28-31(24)3)30-26(33)29-21-9-7-20(27)8-10-21/h7-14,17-19H,4-6,15-16H2,1-3H3,(H2,29,30,33)/t18-,19+
• InChIKey: UZSODKZTGLVMOD-KDURUIRLSA-N
• XLogP: 6.03
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.03
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 45486729) is 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is C[C@@H]1CCC[C@H](C)N1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C.

What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The InChIKey is UZSODKZTGLVMOD-KDURUIRLSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c1-18-5-4-6-19(2)32(18)15-16-34-25-12-11-22(17-23(25)24-13-14-28-31(24)3)30-26(33)29-21-9-7-20(27)8-10-21/h7-14,17-19H,4-6,15-16H2,1-3H3,(H2,29,30,33)/t18-,19+.

What are the key properties of 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 482.03 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 45486729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).