1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea

C24H18ClF5N6O — CID 58920368

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea (PubChem CID 58920368) has the molecular formula C24H18ClF5N6O and a molecular weight of 536.89 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea
• PubChem CID: 58920368
• Molecular Formula: C24H18ClF5N6O
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.12
• IUPAC Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea
• SMILES: Cn1ncnc1C[C@@](NC(=O)Nc1cccc(F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C24H18ClF5N6O/c1-36-21(32-13-33-36)11-23(20-6-5-16(25)12-31-20,14-7-15(24(28,29)30)9-18(27)8-14)35-22(37)34-19-4-2-3-17(26)10-19/h2-10,12-13H,11H2,1H3,(H2,34,35,37)/t23-/m1/s1
• InChIKey: JEOOEGMCKALRKM-HSZRJFAPSA-N
• XLogP: 5.47
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea (CID 58920368) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea is Cn1ncnc1C[C@@](NC(=O)Nc1cccc(F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea?

The InChIKey is JEOOEGMCKALRKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H18ClF5N6O/c1-36-21(32-13-33-36)11-23(20-6-5-16(25)12-31-20,14-7-15(24(28,29)30)9-18(27)8-14)35-22(37)34-19-4-2-3-17(26)10-19/h2-10,12-13H,11H2,1H3,(H2,34,35,37)/t23-/m1/s1.

What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea?

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 536.89 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 58920368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).