1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea

C27H26F4IN3O2 — CID 70793502

About 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea

1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea (PubChem CID 70793502) has the molecular formula C27H26F4IN3O2 and a molecular weight of 627.42 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea
• PubChem CID: 70793502
• Molecular Formula: C27H26F4IN3O2
• Molecular Weight: 627.42 g/mol
• Exact Mass: 627.10
• IUPAC Name: 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea
• SMILES: COc1ccccc1C[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(I)cn1
• InChI: InChI=1S/C27H26F4IN3O2/c1-37-23-9-5-2-6-17(23)15-26(24-11-10-21(32)16-33-24,35-25(36)34-22-7-3-4-8-22)18-12-19(27(29,30)31)14-20(28)13-18/h2,5-6,9-14,16,22H,3-4,7-8,15H2,1H3,(H2,34,35,36)/t26-/m0/s1
• InChIKey: SSQKTJXIMLIHQZ-SANMLTNESA-N
• XLogP: 6.58
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.42
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea?

The IUPAC name of 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea (CID 70793502) is 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea?

The canonical SMILES for 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea is COc1ccccc1C[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(I)cn1.

What is the InChIKey of 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea?

The InChIKey is SSQKTJXIMLIHQZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H26F4IN3O2/c1-37-23-9-5-2-6-17(23)15-26(24-11-10-21(32)16-33-24,35-25(36)34-22-7-3-4-8-22)18-12-19(27(29,30)31)14-20(28)13-18/h2,5-6,9-14,16,22H,3-4,7-8,15H2,1H3,(H2,34,35,36)/t26-/m0/s1.

What are the key properties of 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea?

1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea has a molecular weight of 627.42 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-(2-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 70793502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).