N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

C23H16F5N5O2 — CID 177148206

About N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 177148206) has the molecular formula C23H16F5N5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 177148206
• Molecular Formula: C23H16F5N5O2
• Molecular Weight: 489.40 g/mol
• Exact Mass: 489.12
• IUPAC Name: N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: N#Cc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2F)cc(F)c1C(=C/N)/C=N/Cc1ncco1
• InChI: InChI=1S/C23H16F5N5O2/c24-18-8-16(33-19(34)7-13-2-1-3-17(22(13)25)23(26,27)28)6-14(9-29)21(18)15(10-30)11-31-12-20-32-4-5-35-20/h1-6,8,10-11H,7,12,30H2,(H,33,34)/b15-10+,31-11+
• InChIKey: HCMUNBQTVDIGQT-RGBNYEFVSA-N
• XLogP: 4.60
• TPSA: 117.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.40
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 177148206) is N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is N#Cc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2F)cc(F)c1C(=C/N)/C=N/Cc1ncco1.

What is the InChIKey of N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is HCMUNBQTVDIGQT-RGBNYEFVSA-N. The full InChI is InChI=1S/C23H16F5N5O2/c24-18-8-16(33-19(34)7-13-2-1-3-17(22(13)25)23(26,27)28)6-14(9-29)21(18)15(10-30)11-31-12-20-32-4-5-35-20/h1-6,8,10-11H,7,12,30H2,(H,33,34)/b15-10+,31-11+.

What are the key properties of N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 489.40 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 177148206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).