4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine

C25H20F3N5O3 — CID 118590151

About 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine

4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 118590151) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine
• PubChem CID: 118590151
• Molecular Formula: C25H20F3N5O3
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.15
• IUPAC Name: 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine
• SMILES: COc1ccc(C2COC(Nc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)=N2)cc1
• InChI: InChI=1S/C25H20F3N5O3/c1-34-20-10-4-16(5-11-20)22-14-35-24(31-22)30-18-6-2-17(3-7-18)23-29-15-33(32-23)19-8-12-21(13-9-19)36-25(26,27)28/h2-13,15,22H,14H2,1H3,(H,30,31)
• InChIKey: MFSZQZHTYZRUME-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine?

The IUPAC name of 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 118590151) is 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine.

What is the SMILES notation for 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine?

The canonical SMILES for 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine is COc1ccc(C2COC(Nc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)=N2)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine?

The InChIKey is MFSZQZHTYZRUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-34-20-10-4-16(5-11-20)22-14-35-24(31-22)30-18-6-2-17(3-7-18)23-29-15-33(32-23)19-8-12-21(13-9-19)36-25(26,27)28/h2-13,15,22H,14H2,1H3,(H,30,31).

What are the key properties of 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine?

4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 495.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 118590151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).