1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H17ClF3N7O2 — CID 58588200

About 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 58588200) has the molecular formula C23H17ClF3N7O2 and a molecular weight of 515.88 g/mol. Its IUPAC name is 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 58588200
• Molecular Formula: C23H17ClF3N7O2
• Molecular Weight: 515.88 g/mol
• Exact Mass: 515.11
• IUPAC Name: 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CNc1ncnc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
• InChI: InChI=1S/C23H17ClF3N7O2/c1-28-21-31-12-30-19(34-21)16-3-2-10-29-20(16)36-15-8-9-17(24)18(11-15)33-22(35)32-14-6-4-13(5-7-14)23(25,26)27/h2-12H,1H3,(H2,32,33,35)(H,28,30,31,34)
• InChIKey: CXDGTFXUQAPICO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 113.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.88
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 58588200) is 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CNc1ncnc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.

What is the InChIKey of 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is CXDGTFXUQAPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7O2/c1-28-21-31-12-30-19(34-21)16-3-2-10-29-20(16)36-15-8-9-17(24)18(11-15)33-22(35)32-14-6-4-13(5-7-14)23(25,26)27/h2-12H,1H3,(H2,32,33,35)(H,28,30,31,34).

What are the key properties of 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 515.88 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58588200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).