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

C20H23ClF3N5O2 — CID 150261818

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

1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 150261818) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
• PubChem CID: 150261818
• Molecular Formula: C20H23ClF3N5O2
• Molecular Weight: 457.88 g/mol
• Exact Mass: 457.15
• IUPAC Name: 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
• SMILES: CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cnc(CO)c(Cl)c2)CC1
• InChI: InChI=1S/C20H23ClF3N5O2/c1-12-4-6-29(7-5-12)18-13(2-3-17(28-18)20(22,23)24)9-26-19(31)27-14-8-15(21)16(11-30)25-10-14/h2-3,8,10,12,30H,4-7,9,11H2,1H3,(H2,26,27,31)
• InChIKey: GBSDWCVATNSESP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.88
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The IUPAC name of 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 150261818) is 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

What is the SMILES notation for 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The canonical SMILES for 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cnc(CO)c(Cl)c2)CC1.

What is the InChIKey of 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The InChIKey is GBSDWCVATNSESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-12-4-6-29(7-5-12)18-13(2-3-17(28-18)20(22,23)24)9-26-19(31)27-14-8-15(21)16(11-30)25-10-14/h2-3,8,10,12,30H,4-7,9,11H2,1H3,(H2,26,27,31).

What are the key properties of 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 457.88 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 150261818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).