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

C28H19Cl2F6N9O2 — CID 58047732

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

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 58047732) has the molecular formula C28H19Cl2F6N9O2 and a molecular weight of 698.42 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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
• PubChem CID: 58047732
• Molecular Formula: C28H19Cl2F6N9O2
• Molecular Weight: 698.42 g/mol
• Exact Mass: 697.09
• IUPAC Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
• SMILES: Cc1cc(Cl)cc(C(=O)NCc2ccc(C(F)(F)F)cn2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H19Cl2F6N9O2/c1-14-7-16(29)8-20(25(47)39-12-17-5-4-15(11-38-17)27(31,32)33)19(14)10-23(46)22-9-18(13-44-42-26(40-43-44)28(34,35)36)41-45(22)24-21(30)3-2-6-37-24/h2-9,11H,10,12-13H2,1H3,(H,39,47)
• InChIKey: LGQGVQFAAGJSEN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 133.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.42
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 58047732) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is Cc1cc(Cl)cc(C(=O)NCc2ccc(C(F)(F)F)cn2)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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

The InChIKey is LGQGVQFAAGJSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F6N9O2/c1-14-7-16(29)8-20(25(47)39-12-17-5-4-15(11-38-17)27(31,32)33)19(14)10-23(46)22-9-18(13-44-42-26(40-43-44)28(34,35)36)41-45(22)24-21(30)3-2-6-37-24/h2-9,11H,10,12-13H2,1H3,(H,39,47).

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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 698.42 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 58047732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).