1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea

C26H26F4N4O — CID 58920940

About 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea

1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea (PubChem CID 58920940) has the molecular formula C26H26F4N4O and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
• PubChem CID: 58920940
• Molecular Formula: C26H26F4N4O
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
• SMILES: Cc1ccnc([C@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C26H26F4N4O/c1-17-11-12-31-23(32-17)25(16-18-7-3-2-4-8-18,34-24(35)33-22-9-5-6-10-22)19-13-20(26(28,29)30)15-21(27)14-19/h2-4,7-8,11-15,22H,5-6,9-10,16H2,1H3,(H2,33,34,35)/t25-/m1/s1
• InChIKey: YWNZBKYBIXYUGX-RUZDIDTESA-N
• XLogP: 5.67
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea?

The IUPAC name of 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea (CID 58920940) is 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea?

The canonical SMILES for 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea is Cc1ccnc([C@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea?

The InChIKey is YWNZBKYBIXYUGX-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26F4N4O/c1-17-11-12-31-23(32-17)25(16-18-7-3-2-4-8-18,34-24(35)33-22-9-5-6-10-22)19-13-20(26(28,29)30)15-21(27)14-19/h2-4,7-8,11-15,22H,5-6,9-10,16H2,1H3,(H2,33,34,35)/t25-/m1/s1.

What are the key properties of 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea?

1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea has a molecular weight of 486.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea is sourced from PubChem (CID 58920940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).