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

C25H25F3N4O5 — CID 18613204

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

[2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 18613204) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is [2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 18613204
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: [2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid
• SMILES: CCCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cc(C)no3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O5/c1-4-8-32(3)20-12-19(30-24(35)36)18(11-17(20)25(26,27)28)29-23(34)13-21(33)15-6-5-7-16(10-15)22-9-14(2)31-37-22/h5-7,9-12,30H,4,8,13H2,1-3H3,(H,29,34)(H,35,36)
• InChIKey: RWUWFDFXVNSXMS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 18613204) is [2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid.

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

The canonical SMILES for [2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid is CCCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cc(C)no3)c2)cc1C(F)(F)F.

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

The InChIKey is RWUWFDFXVNSXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-4-8-32(3)20-12-19(30-24(35)36)18(11-17(20)25(26,27)28)29-23(34)13-21(33)15-6-5-7-16(10-15)22-9-14(2)31-37-22/h5-7,9-12,30H,4,8,13H2,1-3H3,(H,29,34)(H,35,36).

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

[2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 518.49 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 18613204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).