1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea

C26H26F4IN3O2 — CID 89347675

About 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea (PubChem CID 89347675) has the molecular formula C26H26F4IN3O2 and a molecular weight of 615.41 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
• PubChem CID: 89347675
• Molecular Formula: C26H26F4IN3O2
• Molecular Weight: 615.41 g/mol
• Exact Mass: 615.10
• IUPAC Name: 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
• SMILES: CC[C@H](CO)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(CI)cn1
• InChI: InChI=1S/C26H26F4IN3O2/c1-2-22(16-35)33-24(36)34-25(13-17-6-4-3-5-7-17,23-9-8-18(14-31)15-32-23)19-10-20(26(28,29)30)12-21(27)11-19/h3-12,15,22,35H,2,13-14,16H2,1H3,(H2,33,34,36)/t22-,25+/m1/s1
• InChIKey: LMZRVOSOKMTLNK-RDGATRHJSA-N
• XLogP: 5.73
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.41
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea (CID 89347675) is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea.

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

The canonical SMILES for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea is CC[C@H](CO)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(CI)cn1.

What is the InChIKey of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea?

The InChIKey is LMZRVOSOKMTLNK-RDGATRHJSA-N. The full InChI is InChI=1S/C26H26F4IN3O2/c1-2-22(16-35)33-24(36)34-25(13-17-6-4-3-5-7-17,23-9-8-18(14-31)15-32-23)19-10-20(26(28,29)30)12-21(27)11-19/h3-12,15,22,35H,2,13-14,16H2,1H3,(H2,33,34,36)/t22-,25+/m1/s1.

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

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea has a molecular weight of 615.41 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 89347675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).