1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C25H19F6N3O3 — CID 139454947

About 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139454947) has the molecular formula C25H19F6N3O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 139454947
• Molecular Formula: C25H19F6N3O3
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1F)N[C@@H]1CCN(c2ccc(-c3ccccc3CO)c(F)c2F)C1=O
• InChI: InChI=1S/C25H19F6N3O3/c26-17-11-14(25(29,30)31)5-7-18(17)32-24(37)33-19-9-10-34(23(19)36)20-8-6-16(21(27)22(20)28)15-4-2-1-3-13(15)12-35/h1-8,11,19,35H,9-10,12H2,(H2,32,33,37)/t19-/m1/s1
• InChIKey: UCUAJULLLZSTPU-LJQANCHMSA-N
• XLogP: 5.21
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139454947) is 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1F)N[C@@H]1CCN(c2ccc(-c3ccccc3CO)c(F)c2F)C1=O.

What is the InChIKey of 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is UCUAJULLLZSTPU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H19F6N3O3/c26-17-11-14(25(29,30)31)5-7-18(17)32-24(37)33-19-9-10-34(23(19)36)20-8-6-16(21(27)22(20)28)15-4-2-1-3-13(15)12-35/h1-8,11,19,35H,9-10,12H2,(H2,32,33,37)/t19-/m1/s1.

What are the key properties of 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 523.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139454947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).