1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C24H19ClF3N5O3 — CID 118449697

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 118449697) has the molecular formula C24H19ClF3N5O3 and a molecular weight of 517.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 118449697
• Molecular Formula: C24H19ClF3N5O3
• Molecular Weight: 517.90 g/mol
• Exact Mass: 517.11
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: COc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(-c2cnn(C)c2)n1
• InChI: InChI=1S/C24H19ClF3N5O3/c1-33-13-14(12-29-33)21-10-18(11-22(32-21)35-2)36-17-6-3-15(4-7-17)30-23(34)31-16-5-8-20(25)19(9-16)24(26,27)28/h3-13H,1-2H3,(H2,30,31,34)
• InChIKey: NWXYZMBZRAYCOT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 118449697) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is COc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(-c2cnn(C)c2)n1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is NWXYZMBZRAYCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O3/c1-33-13-14(12-29-33)21-10-18(11-22(32-21)35-2)36-17-6-3-15(4-7-17)30-23(34)31-16-5-8-20(25)19(9-16)24(26,27)28/h3-13H,1-2H3,(H2,30,31,34).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 517.90 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 118449697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).