1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

C26H21F9N2O3 — CID 59458957

About 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59458957) has the molecular formula C26H21F9N2O3 and a molecular weight of 580.45 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 59458957
• Molecular Formula: C26H21F9N2O3
• Molecular Weight: 580.45 g/mol
• Exact Mass: 580.14
• IUPAC Name: 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: COc1cc([C@@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
• InChI: InChI=1S/C26H21F9N2O3/c1-39-21-11-16(7-8-20(21)28)24(13-15-5-3-2-4-6-15,37-23(38)36-14-25(31,32)33)17-9-18(27)12-19(10-17)40-26(34,35)22(29)30/h2-12,22H,13-14H2,1H3,(H2,36,37,38)/t24-/m1/s1
• InChIKey: FDSCWOPXIYVOPK-XMMPIXPASA-N
• XLogP: 6.56
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.45
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (CID 59458957) is 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.

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

The canonical SMILES for 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is COc1cc([C@@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.

What is the InChIKey of 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is FDSCWOPXIYVOPK-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21F9N2O3/c1-39-21-11-16(7-8-20(21)28)24(13-15-5-3-2-4-6-15,37-23(38)36-14-25(31,32)33)17-9-18(27)12-19(10-17)40-26(34,35)22(29)30/h2-12,22H,13-14H2,1H3,(H2,36,37,38)/t24-/m1/s1.

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

1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 580.45 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59458957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).