1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea

C28H22ClF4N3O — CID 58921476

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 58921476) has the molecular formula C28H22ClF4N3O and a molecular weight of 527.95 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea
• PubChem CID: 58921476
• Molecular Formula: C28H22ClF4N3O
• Molecular Weight: 527.95 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea
• SMILES: O=C(NCc1cccc(F)c1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C28H22ClF4N3O/c29-23-12-13-25(34-18-23)27(16-19-6-2-1-3-7-19,21-9-5-10-22(15-21)28(31,32)33)36-26(37)35-17-20-8-4-11-24(30)14-20/h1-15,18H,16-17H2,(H2,35,36,37)
• InChIKey: CWYKTLZJOSXKQQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.95
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea?

The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea (CID 58921476) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea?

The InChIKey is CWYKTLZJOSXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N3O/c29-23-12-13-25(34-18-23)27(16-19-6-2-1-3-7-19,21-9-5-10-22(15-21)28(31,32)33)36-26(37)35-17-20-8-4-11-24(30)14-20/h1-15,18H,16-17H2,(H2,35,36,37).

What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea?

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 527.95 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 58921476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).