N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide

C27H33F3N4O2 — CID 3714100

About N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide

N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide (PubChem CID 3714100) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide.

Molecular Properties

• Compound Name: N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide
• PubChem CID: 3714100
• Molecular Formula: C27H33F3N4O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide
• SMILES: CCCCCCCCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H33F3N4O2/c1-4-5-6-7-8-9-13-24(35)31-22-14-16-23(17-15-22)34-25(32-26(33-34)36-19(2)3)20-11-10-12-21(18-20)27(28,29)30/h10-12,14-19H,4-9,13H2,1-3H3,(H,31,35)
• InChIKey: ZZHUQIVZHGRYAB-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide?

The IUPAC name of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide (CID 3714100) is N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide.

What is the SMILES notation for N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide?

The canonical SMILES for N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide is CCCCCCCCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide?

The InChIKey is ZZHUQIVZHGRYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-4-5-6-7-8-9-13-24(35)31-22-14-16-23(17-15-22)34-25(32-26(33-34)36-19(2)3)20-11-10-12-21(18-20)27(28,29)30/h10-12,14-19H,4-9,13H2,1-3H3,(H,31,35).

What are the key properties of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide?

N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide has a molecular weight of 502.58 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide is sourced from PubChem (CID 3714100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).