2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

C30H20ClF8IN8O3 — CID 58047702

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58047702) has the molecular formula C30H20ClF8IN8O3 and a molecular weight of 854.88 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58047702
• Molecular Formula: C30H20ClF8IN8O3
• Molecular Weight: 854.88 g/mol
• Exact Mass: 854.03
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: Cc1cc(I)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1CC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C30H20ClF8IN8O3/c1-15-9-17(40)10-20(26(50)42-13-16-5-2-3-7-24(16)51-30(37,38)39)19(15)12-23(49)22-11-18(44-48(22)25-21(31)6-4-8-41-25)14-47-45-27(43-46-47)28(32,33)29(34,35)36/h2-11H,12-14H2,1H3,(H,42,50)
• InChIKey: STFVSEXYJBTUGC-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 129.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.88
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58047702) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is Cc1cc(I)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1CC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is STFVSEXYJBTUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF8IN8O3/c1-15-9-17(40)10-20(26(50)42-13-16-5-2-3-7-24(16)51-30(37,38)39)19(15)12-23(49)22-11-18(44-48(22)25-21(31)6-4-8-41-25)14-47-45-27(43-46-47)28(32,33)29(34,35)36/h2-11H,12-14H2,1H3,(H,42,50).

What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 854.88 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58047702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).