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

C22H22ClF3N4O2 — CID 3674172

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

4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide (PubChem CID 3674172) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide
• PubChem CID: 3674172
• Molecular Formula: C22H22ClF3N4O2
• Molecular Weight: 466.89 g/mol
• Exact Mass: 466.14
• IUPAC Name: 4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide
• SMILES: CC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCCl)cc2)n1
• InChI: InChI=1S/C22H22ClF3N4O2/c1-14(2)32-21-28-20(15-5-7-16(8-6-15)22(24,25)26)30(29-21)18-11-9-17(10-12-18)27-19(31)4-3-13-23/h5-12,14H,3-4,13H2,1-2H3,(H,27,31)
• InChIKey: WZGCRBUGCKDYCE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide (CID 3674172) is 4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide.

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

The canonical SMILES for 4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide is CC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCCl)cc2)n1.

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

The InChIKey is WZGCRBUGCKDYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-14(2)32-21-28-20(15-5-7-16(8-6-15)22(24,25)26)30(29-21)18-11-9-17(10-12-18)27-19(31)4-3-13-23/h5-12,14H,3-4,13H2,1-2H3,(H,27,31).

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

4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide has a molecular weight of 466.89 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide is sourced from PubChem (CID 3674172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).