1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea

C24H22ClF4N3O — CID 58921665

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea (PubChem CID 58921665) has the molecular formula C24H22ClF4N3O and a molecular weight of 479.91 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
• PubChem CID: 58921665
• Molecular Formula: C24H22ClF4N3O
• Molecular Weight: 479.91 g/mol
• Exact Mass: 479.14
• IUPAC Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N[C@@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C24H22ClF4N3O/c1-15(2)31-22(33)32-23(13-16-7-4-3-5-8-16,20-12-11-17(25)14-30-20)18-9-6-10-19(21(18)26)24(27,28)29/h3-12,14-15H,13H2,1-2H3,(H2,31,32,33)/t23-/m1/s1
• InChIKey: FBZSHZIIRPEERM-HSZRJFAPSA-N
• XLogP: 6.09
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.91
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?

The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea (CID 58921665) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?

The InChIKey is FBZSHZIIRPEERM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22ClF4N3O/c1-15(2)31-22(33)32-23(13-16-7-4-3-5-8-16,20-12-11-17(25)14-30-20)18-9-6-10-19(21(18)26)24(27,28)29/h3-12,14-15H,13H2,1-2H3,(H2,31,32,33)/t23-/m1/s1.

What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea has a molecular weight of 479.91 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea is sourced from PubChem (CID 58921665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).