1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea

C27H27F4N3O2 — CID 58921558

About 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea

1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea (PubChem CID 58921558) has the molecular formula C27H27F4N3O2 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
• PubChem CID: 58921558
• Molecular Formula: C27H27F4N3O2
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
• SMILES: COc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C27H27F4N3O2/c1-36-23-11-12-24(32-17-23)26(16-18-7-3-2-4-8-18,34-25(35)33-22-9-5-6-10-22)19-13-20(27(29,30)31)15-21(28)14-19/h2-4,7-8,11-15,17,22H,5-6,9-10,16H2,1H3,(H2,33,34,35)
• InChIKey: KLTOCBKEPMRTCS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea?

The IUPAC name of 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea (CID 58921558) is 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea?

The canonical SMILES for 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea is COc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1.

What is the InChIKey of 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea?

The InChIKey is KLTOCBKEPMRTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O2/c1-36-23-11-12-24(32-17-23)26(16-18-7-3-2-4-8-18,34-25(35)33-22-9-5-6-10-22)19-13-20(27(29,30)31)15-21(28)14-19/h2-4,7-8,11-15,17,22H,5-6,9-10,16H2,1H3,(H2,33,34,35).

What are the key properties of 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea?

1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea has a molecular weight of 501.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea is sourced from PubChem (CID 58921558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).