5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C20H16ClF8N5O2 — CID 166878572

About 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 166878572) has the molecular formula C20H16ClF8N5O2 and a molecular weight of 545.82 g/mol. Its IUPAC name is 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 166878572
• Molecular Formula: C20H16ClF8N5O2
• Molecular Weight: 545.82 g/mol
• Exact Mass: 545.09
• IUPAC Name: 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
• SMILES: CC(NC(=O)C1=CC(C(F)(F)F)CC(Cl)=C1)c1ncnn1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
• InChI: InChI=1S/C20H16ClF8N5O2/c1-10(33-17(35)11-4-12(19(24,25)26)6-13(21)5-11)16-31-9-32-34(16)15-3-2-14(7-30-15)36-8-18(22,23)20(27,28)29/h2-5,7,9-10,12H,6,8H2,1H3,(H,33,35)
• InChIKey: WVMGOAPTAUCOHU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 166878572) is 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is CC(NC(=O)C1=CC(C(F)(F)F)CC(Cl)=C1)c1ncnn1-c1ccc(OCC(F)(F)C(F)(F)F)cn1.

What is the InChIKey of 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is WVMGOAPTAUCOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF8N5O2/c1-10(33-17(35)11-4-12(19(24,25)26)6-13(21)5-11)16-31-9-32-34(16)15-3-2-14(7-30-15)36-8-18(22,23)20(27,28)29/h2-5,7,9-10,12H,6,8H2,1H3,(H,33,35).

What are the key properties of 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 545.82 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 166878572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).