1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

C27H27ClF3N3O2 — CID 58920363

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 58920363) has the molecular formula C27H27ClF3N3O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
• PubChem CID: 58920363
• Molecular Formula: C27H27ClF3N3O2
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
• SMILES: COc1ccc(C(F)(F)F)cc1[C@@](Cc1ccccc1)(NC(=O)NC1CCCC1)c1ccc(Cl)cn1
• InChI: InChI=1S/C27H27ClF3N3O2/c1-36-23-13-11-19(27(29,30)31)15-22(23)26(16-18-7-3-2-4-8-18,24-14-12-20(28)17-32-24)34-25(35)33-21-9-5-6-10-21/h2-4,7-8,11-15,17,21H,5-6,9-10,16H2,1H3,(H2,33,34,35)/t26-/m1/s1
• InChIKey: VXHARGWDSCTYFR-AREMUKBSSA-N
• XLogP: 6.49
• 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	517.98
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 58920363) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is COc1ccc(C(F)(F)F)cc1[C@@](Cc1ccccc1)(NC(=O)NC1CCCC1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The InChIKey is VXHARGWDSCTYFR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27ClF3N3O2/c1-36-23-13-11-19(27(29,30)31)15-22(23)26(16-18-7-3-2-4-8-18,24-14-12-20(28)17-32-24)34-25(35)33-21-9-5-6-10-21/h2-4,7-8,11-15,17,21H,5-6,9-10,16H2,1H3,(H2,33,34,35)/t26-/m1/s1.

What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 517.98 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).