1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea

C29H24F12N2O2 — CID 87152018

About 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea

1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea (PubChem CID 87152018) has the molecular formula C29H24F12N2O2 and a molecular weight of 660.50 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea
• PubChem CID: 87152018
• Molecular Formula: C29H24F12N2O2
• Molecular Weight: 660.50 g/mol
• Exact Mass: 660.16
• IUPAC Name: 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea
• SMILES: CC(C)C(NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C29H24F12N2O2/c1-15(2)23(28(37,38)39)42-25(44)43-26(14-16-6-4-3-5-7-16,17-8-9-22(31)21(12-17)27(34,35)36)18-10-19(30)13-20(11-18)45-29(40,41)24(32)33/h3-13,15,23-24H,14H2,1-2H3,(H2,42,43,44)/t23?,26-/m1/s1
• InChIKey: IMDQYSSMXPWZIA-ANWICMFUSA-N
• XLogP: 8.59
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.50
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea (CID 87152018) is 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea.

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

The canonical SMILES for 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea is CC(C)C(NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea?

The InChIKey is IMDQYSSMXPWZIA-ANWICMFUSA-N. The full InChI is InChI=1S/C29H24F12N2O2/c1-15(2)23(28(37,38)39)42-25(44)43-26(14-16-6-4-3-5-7-16,17-8-9-22(31)21(12-17)27(34,35)36)18-10-19(30)13-20(11-18)45-29(40,41)24(32)33/h3-13,15,23-24H,14H2,1-2H3,(H2,42,43,44)/t23?,26-/m1/s1.

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

1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea has a molecular weight of 660.50 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea is sourced from PubChem (CID 87152018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).