1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea

C22H19ClF3N3O2 — CID 95765356

About 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea

1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 95765356) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
• PubChem CID: 95765356
• Molecular Formula: C22H19ClF3N3O2
• Molecular Weight: 449.86 g/mol
• Exact Mass: 449.11
• IUPAC Name: 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
• SMILES: CN(C(=O)Nc1ccccc1OCC(F)(F)F)[C@H](c1ccc(Cl)cc1)c1cccnc1
• InChI: InChI=1S/C22H19ClF3N3O2/c1-29(20(16-5-4-12-27-13-16)15-8-10-17(23)11-9-15)21(30)28-18-6-2-3-7-19(18)31-14-22(24,25)26/h2-13,20H,14H2,1H3,(H,28,30)/t20-/m1/s1
• InChIKey: GIQDHRANHCJEGU-HXUWFJFHSA-N
• XLogP: 5.93
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?

The IUPAC name of 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea (CID 95765356) is 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea.

What is the SMILES notation for 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?

The canonical SMILES for 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea is CN(C(=O)Nc1ccccc1OCC(F)(F)F)[C@H](c1ccc(Cl)cc1)c1cccnc1.

What is the InChIKey of 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?

The InChIKey is GIQDHRANHCJEGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-29(20(16-5-4-12-27-13-16)15-8-10-17(23)11-9-15)21(30)28-18-6-2-3-7-19(18)31-14-22(24,25)26/h2-13,20H,14H2,1H3,(H,28,30)/t20-/m1/s1.

What are the key properties of 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?

1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 449.86 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 95765356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).