1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea

C27H28F4N4O — CID 71195704

About 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea

1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea (PubChem CID 71195704) has the molecular formula C27H28F4N4O and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea
• PubChem CID: 71195704
• Molecular Formula: C27H28F4N4O
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea
• SMILES: Cc1cccc(C[C@@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(N)cn2)c1
• InChI: InChI=1S/C27H28F4N4O/c1-17-5-4-6-18(11-17)15-26(24-10-9-22(32)16-33-24,35-25(36)34-23-7-2-3-8-23)19-12-20(27(29,30)31)14-21(28)13-19/h4-6,9-14,16,23H,2-3,7-8,15,32H2,1H3,(H2,34,35,36)/t26-/m1/s1
• InChIKey: OEHMGZXLLXVGFO-AREMUKBSSA-N
• XLogP: 5.86
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea?

The IUPAC name of 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea (CID 71195704) is 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea.

What is the SMILES notation for 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea?

The canonical SMILES for 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea is Cc1cccc(C[C@@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(N)cn2)c1.

What is the InChIKey of 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea?

The InChIKey is OEHMGZXLLXVGFO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28F4N4O/c1-17-5-4-6-18(11-17)15-26(24-10-9-22(32)16-33-24,35-25(36)34-23-7-2-3-8-23)19-12-20(27(29,30)31)14-21(28)13-19/h4-6,9-14,16,23H,2-3,7-8,15,32H2,1H3,(H2,34,35,36)/t26-/m1/s1.

What are the key properties of 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea?

1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea has a molecular weight of 500.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5-amino-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-3-cyclopentylurea is sourced from PubChem (CID 71195704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).