5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide

C28H19Cl4F3N8O2 — CID 58047725

About 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide (PubChem CID 58047725) has the molecular formula C28H19Cl4F3N8O2 and a molecular weight of 698.32 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide
• PubChem CID: 58047725
• Molecular Formula: C28H19Cl4F3N8O2
• Molecular Weight: 698.32 g/mol
• Exact Mass: 696.03
• IUPAC Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide
• SMILES: Cc1cc(Cl)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H19Cl4F3N8O2/c1-14-7-16(29)9-19(26(45)37-12-15-4-5-20(30)22(32)8-15)18(14)11-24(44)23-10-17(13-42-40-27(38-41-42)28(33,34)35)39-43(23)25-21(31)3-2-6-36-25/h2-10H,11-13H2,1H3,(H,37,45)
• InChIKey: SQGJVOTWFITTAF-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 120.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.32
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide?

The IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide (CID 58047725) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide.

What is the SMILES notation for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide?

The canonical SMILES for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide?

The InChIKey is SQGJVOTWFITTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl4F3N8O2/c1-14-7-16(29)9-19(26(45)37-12-15-4-5-20(30)22(32)8-15)18(14)11-24(44)23-10-17(13-42-40-27(38-41-42)28(33,34)35)39-43(23)25-21(31)3-2-6-36-25/h2-10H,11-13H2,1H3,(H,37,45).

What are the key properties of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide?

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide has a molecular weight of 698.32 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58047725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).