1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea

C25H22F7N3O — CID 58921184

About 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea (PubChem CID 58921184) has the molecular formula C25H22F7N3O and a molecular weight of 513.46 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea
• PubChem CID: 58921184
• Molecular Formula: C25H22F7N3O
• Molecular Weight: 513.46 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C25H22F7N3O/c1-15(2)34-22(36)35-23(13-16-6-4-3-5-7-16,21-9-8-17(14-33-21)24(27,28)29)18-10-19(25(30,31)32)12-20(26)11-18/h3-12,14-15H,13H2,1-2H3,(H2,34,35,36)/t23-/m0/s1
• InChIKey: DOKKVDNULWFANN-QHCPKHFHSA-N
• XLogP: 6.45
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea (CID 58921184) is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cn1.

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

The InChIKey is DOKKVDNULWFANN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22F7N3O/c1-15(2)34-22(36)35-23(13-16-6-4-3-5-7-16,21-9-8-17(14-33-21)24(27,28)29)18-10-19(25(30,31)32)12-20(26)11-18/h3-12,14-15H,13H2,1-2H3,(H2,34,35,36)/t23-/m0/s1.

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

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea has a molecular weight of 513.46 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 58921184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).