1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H18F3N5O2 — CID 11305537

About 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 11305537) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 11305537
• Molecular Formula: C23H18F3N5O2
• Molecular Weight: 453.42 g/mol
• Exact Mass: 453.14
• IUPAC Name: 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncc(-c2cccnc2)o1
• InChI: InChI=1S/C23H18F3N5O2/c1-14-4-7-18(30-21(32)29-17-8-5-16(6-9-17)23(24,25)26)11-19(14)31-22-28-13-20(33-22)15-3-2-10-27-12-15/h2-13H,1H3,(H,28,31)(H2,29,30,32)
• InChIKey: XXCYDEXIHBWQBC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 92.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 11305537) is 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncc(-c2cccnc2)o1.

What is the InChIKey of 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is XXCYDEXIHBWQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-14-4-7-18(30-21(32)29-17-8-5-16(6-9-17)23(24,25)26)11-19(14)31-22-28-13-20(33-22)15-3-2-10-27-12-15/h2-13H,1H3,(H,28,31)(H2,29,30,32).

What are the key properties of 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 453.42 g/mol, XLogP of 6.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11305537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).