2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C29H20ClF7N8O3 — CID 58047695

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58047695) has the molecular formula C29H20ClF7N8O3 and a molecular weight of 696.97 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58047695
• Molecular Formula: C29H20ClF7N8O3
• Molecular Weight: 696.97 g/mol
• Exact Mass: 696.12
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: Cc1c(F)ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C29H20ClF7N8O3/c1-15-20(19(8-9-22(15)31)26(47)39-13-16-4-6-18(7-5-16)48-29(35,36)37)12-24(46)23-11-17(14-44-42-27(40-43-44)28(32,33)34)41-45(23)25-21(30)3-2-10-38-25/h2-11H,12-14H2,1H3,(H,39,47)
• InChIKey: RZGZGFHYTMUSCA-UHFFFAOYSA-N
• XLogP: 5.68
• 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	696.97
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58047695) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is Cc1c(F)ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is RZGZGFHYTMUSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF7N8O3/c1-15-20(19(8-9-22(15)31)26(47)39-13-16-4-6-18(7-5-16)48-29(35,36)37)12-24(46)23-11-17(14-44-42-27(40-43-44)28(32,33)34)41-45(23)25-21(30)3-2-10-38-25/h2-11H,12-14H2,1H3,(H,39,47).

What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 696.97 g/mol, XLogP of 5.68, 10 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-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58047695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).