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

C21H21F3N4O2 — CID 59314447

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

1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 59314447) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 59314447
• Molecular Formula: C21H21F3N4O2
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.16
• IUPAC Name: 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CCCc1cnc(Nc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)o1
• InChI: InChI=1S/C21H21F3N4O2/c1-3-4-17-12-25-20(30-17)28-18-11-16(8-5-13(18)2)27-19(29)26-15-9-6-14(7-10-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H,25,28)(H2,26,27,29)
• InChIKey: XFSSTCMKTPLFGW-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 79.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 59314447) is 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CCCc1cnc(Nc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)o1.

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

The InChIKey is XFSSTCMKTPLFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-3-4-17-12-25-20(30-17)28-18-11-16(8-5-13(18)2)27-19(29)26-15-9-6-14(7-10-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H,25,28)(H2,26,27,29).

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

1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 418.42 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59314447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).