1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea

C29H24F6N2O2 — CID 89018953

About 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea (PubChem CID 89018953) has the molecular formula C29H24F6N2O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea
• PubChem CID: 89018953
• Molecular Formula: C29H24F6N2O2
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.17
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea
• SMILES: C#CCC1(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)CC1
• InChI: InChI=1S/C29H24F6N2O2/c1-2-12-27(13-14-27)36-26(38)37-28(18-19-6-4-3-5-7-19,20-8-10-22(30)11-9-20)21-15-23(31)17-24(16-21)39-29(34,35)25(32)33/h1,3-11,15-17,25H,12-14,18H2,(H2,36,37,38)/t28-/m1/s1
• InChIKey: AQSVGQSOABNIDY-MUUNZHRXSA-N
• XLogP: 6.54
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea (CID 89018953) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea.

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

The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea is C#CCC1(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)CC1.

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

The InChIKey is AQSVGQSOABNIDY-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H24F6N2O2/c1-2-12-27(13-14-27)36-26(38)37-28(18-19-6-4-3-5-7-19,20-8-10-22(30)11-9-20)21-15-23(31)17-24(16-21)39-29(34,35)25(32)33/h1,3-11,15-17,25H,12-14,18H2,(H2,36,37,38)/t28-/m1/s1.

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

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea has a molecular weight of 546.51 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea is sourced from PubChem (CID 89018953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).