1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

C21H16ClF4N3O — CID 90350434

About 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 90350434) has the molecular formula C21H16ClF4N3O and a molecular weight of 437.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• PubChem CID: 90350434
• Molecular Formula: C21H16ClF4N3O
• Molecular Weight: 437.82 g/mol
• Exact Mass: 437.09
• IUPAC Name: 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• SMILES: O=C(Nc1ccccc1Cl)N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C21H16ClF4N3O/c22-16-5-1-2-6-17(16)28-20(30)29-18(14-9-7-13(12-23)8-10-14)19-15(21(24,25)26)4-3-11-27-19/h1-11,18H,12H2,(H2,28,29,30)/t18-/m0/s1
• InChIKey: INMPJULKVSFUMF-SFHVURJKSA-N
• XLogP: 6.13
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.82
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The IUPAC name of 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 90350434) is 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is O=C(Nc1ccccc1Cl)N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F.

What is the InChIKey of 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The InChIKey is INMPJULKVSFUMF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16ClF4N3O/c22-16-5-1-2-6-17(16)28-20(30)29-18(14-9-7-13(12-23)8-10-14)19-15(21(24,25)26)4-3-11-27-19/h1-11,18H,12H2,(H2,28,29,30)/t18-/m0/s1.

What are the key properties of 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 437.82 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 90350434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).