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

C29H20Cl2F6N8O3 — CID 58047772

About 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide

6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58047772) has the molecular formula C29H20Cl2F6N8O3 and a molecular weight of 713.43 g/mol. Its IUPAC name is 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58047772
• Molecular Formula: C29H20Cl2F6N8O3
• Molecular Weight: 713.43 g/mol
• Exact Mass: 712.09
• IUPAC Name: 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: Cc1ccc(Cl)c(C(=O)NCc2cccc(OC(F)(F)F)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C29H20Cl2F6N8O3/c1-15-7-8-20(30)24(26(47)39-13-16-4-2-5-18(10-16)48-29(35,36)37)19(15)12-23(46)22-11-17(14-44-42-27(40-43-44)28(32,33)34)41-45(22)25-21(31)6-3-9-38-25/h2-11H,12-14H2,1H3,(H,39,47)
• InChIKey: NBHGNQCFGAHRFZ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 129.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.43
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The IUPAC name of 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58047772) is 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

What is the SMILES notation for 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The canonical SMILES for 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is Cc1ccc(Cl)c(C(=O)NCc2cccc(OC(F)(F)F)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is NBHGNQCFGAHRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F6N8O3/c1-15-7-8-20(30)24(26(47)39-13-16-4-2-5-18(10-16)48-29(35,36)37)19(15)12-23(46)22-11-17(14-44-42-27(40-43-44)28(32,33)34)41-45(22)25-21(31)6-3-9-38-25/h2-11H,12-14H2,1H3,(H,39,47).

What are the key properties of 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 713.43 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).