1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea

C29H27F7N2O2 — CID 162604503

About 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea

1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (PubChem CID 162604503) has the molecular formula C29H27F7N2O2 and a molecular weight of 568.53 g/mol. Its IUPAC name is 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• PubChem CID: 162604503
• Molecular Formula: C29H27F7N2O2
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.20
• IUPAC Name: 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• SMILES: O=C(NC[C@@H]1CCC[C@@H]1F)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C29H27F7N2O2/c30-22-11-9-20(10-12-22)28(16-18-5-2-1-3-6-18,38-27(39)37-17-19-7-4-8-25(19)32)21-13-23(31)15-24(14-21)40-29(35,36)26(33)34/h1-3,5-6,9-15,19,25-26H,4,7-8,16-17H2,(H2,37,38,39)/t19-,25-,28+/m0/s1
• InChIKey: RGBXXXWXGBAHII-VRKFOXNMSA-N
• XLogP: 7.13
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	7.13
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-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea?

The IUPAC name of 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (CID 162604503) is 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

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

The canonical SMILES for 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is O=C(NC[C@@H]1CCC[C@@H]1F)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

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

The InChIKey is RGBXXXWXGBAHII-VRKFOXNMSA-N. The full InChI is InChI=1S/C29H27F7N2O2/c30-22-11-9-20(10-12-22)28(16-18-5-2-1-3-6-18,38-27(39)37-17-19-7-4-8-25(19)32)21-13-23(31)15-24(14-21)40-29(35,36)26(33)34/h1-3,5-6,9-15,19,25-26H,4,7-8,16-17H2,(H2,37,38,39)/t19-,25-,28+/m0/s1.

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

1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea has a molecular weight of 568.53 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 162604503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).