3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide

C22H18Cl2F4N8O2 — CID 150671118

About 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide

3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide (PubChem CID 150671118) has the molecular formula C22H18Cl2F4N8O2 and a molecular weight of 573.34 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide.

Molecular Properties

• Compound Name: 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide
• PubChem CID: 150671118
• Molecular Formula: C22H18Cl2F4N8O2
• Molecular Weight: 573.34 g/mol
• Exact Mass: 572.09
• IUPAC Name: 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide
• SMILES: CC(F)(C(N)=O)C(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F
• InChI: InChI=1S/C22H18Cl2F4N8O2/c1-21(25,19(29)37)15(22(26,27)28)9-34-17(12-4-6-13(23)7-5-12)33-35(20(34)38)10-16-31-11-36(32-16)18-14(24)3-2-8-30-18/h2-8,11,15H,9-10H2,1H3,(H2,29,37)
• InChIKey: JFWZZKDGAOVBCJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 126.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.34
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide?

The IUPAC name of 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide (CID 150671118) is 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide.

What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide?

The canonical SMILES for 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide is CC(F)(C(N)=O)C(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F.

What is the InChIKey of 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide?

The InChIKey is JFWZZKDGAOVBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N8O2/c1-21(25,19(29)37)15(22(26,27)28)9-34-17(12-4-6-13(23)7-5-12)33-35(20(34)38)10-16-31-11-36(32-16)18-14(24)3-2-8-30-18/h2-8,11,15H,9-10H2,1H3,(H2,29,37).

What are the key properties of 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide?

3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide has a molecular weight of 573.34 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide is sourced from PubChem (CID 150671118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).