2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide

C24H17ClF6N4O3 — CID 89267801

About 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide

2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide (PubChem CID 89267801) has the molecular formula C24H17ClF6N4O3 and a molecular weight of 558.87 g/mol. Its IUPAC name is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide
• PubChem CID: 89267801
• Molecular Formula: C24H17ClF6N4O3
• Molecular Weight: 558.87 g/mol
• Exact Mass: 558.09
• IUPAC Name: 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide
• SMILES: O=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C24H17ClF6N4O3/c25-17-6-1-2-7-18(17)35-22(11-19(34-35)24(29,30)31)37-13-20(36)33-15-8-9-21(32-12-15)38-16-5-3-4-14(10-16)23(26,27)28/h1-5,7-12,17H,6,13H2,(H,33,36)
• InChIKey: LIBXFUMDJGBSIG-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.87
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide?

The IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide (CID 89267801) is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide?

The canonical SMILES for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide is O=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1.

What is the InChIKey of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide?

The InChIKey is LIBXFUMDJGBSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N4O3/c25-17-6-1-2-7-18(17)35-22(11-19(34-35)24(29,30)31)37-13-20(36)33-15-8-9-21(32-12-15)38-16-5-3-4-14(10-16)23(26,27)28/h1-5,7-12,17H,6,13H2,(H,33,36).

What are the key properties of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide?

2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide has a molecular weight of 558.87 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide is sourced from PubChem (CID 89267801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).