1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea

C28H27F5IN3O3 — CID 89353796

About 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea

1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea (PubChem CID 89353796) has the molecular formula C28H27F5IN3O3 and a molecular weight of 675.44 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea
• PubChem CID: 89353796
• Molecular Formula: C28H27F5IN3O3
• Molecular Weight: 675.44 g/mol
• Exact Mass: 675.10
• IUPAC Name: 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea
• SMILES: O=C(NC1CCC[C@H]1O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1
• InChI: InChI=1S/C28H27F5IN3O3/c29-20-11-19(12-21(13-20)40-28(32,33)25(30)31)27(14-17-5-2-1-3-6-17,24-10-9-18(15-34)16-35-24)37-26(39)36-22-7-4-8-23(22)38/h1-3,5-6,9-13,16,22-23,25,38H,4,7-8,14-15H2,(H2,36,37,39)/t22?,23-,27+/m1/s1
• InChIKey: VDZJACBKCGSSNA-ODWFZDEGSA-N
• XLogP: 6.09
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.44
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea?

The IUPAC name of 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea (CID 89353796) is 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea.

What is the SMILES notation for 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea?

The canonical SMILES for 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea is O=C(NC1CCC[C@H]1O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1.

What is the InChIKey of 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea?

The InChIKey is VDZJACBKCGSSNA-ODWFZDEGSA-N. The full InChI is InChI=1S/C28H27F5IN3O3/c29-20-11-19(12-21(13-20)40-28(32,33)25(30)31)27(14-17-5-2-1-3-6-17,24-10-9-18(15-34)16-35-24)37-26(39)36-22-7-4-8-23(22)38/h1-3,5-6,9-13,16,22-23,25,38H,4,7-8,14-15H2,(H2,36,37,39)/t22?,23-,27+/m1/s1.

What are the key properties of 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea?

1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea has a molecular weight of 675.44 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea is sourced from PubChem (CID 89353796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).