2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C31H32ClF3N10O6 — CID 177162394

About 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 177162394) has the molecular formula C31H32ClF3N10O6 and a molecular weight of 733.11 g/mol. Its IUPAC name is 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 177162394
• Molecular Formula: C31H32ClF3N10O6
• Molecular Weight: 733.11 g/mol
• Exact Mass: 732.21
• IUPAC Name: 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(=O)N1CCN(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3[nH]nc(C)c3O)CC2)OC4)CC1
• InChI: InChI=1S/C31H32ClF3N10O6/c1-16-25(48)24(39-38-16)27(50)42-7-5-30(6-8-42)23-21(15-51-30)44(14-22(47)36-20-4-3-18(13-19(20)32)31(33,34)35)29-37-28(40-45(29)26(23)49)43-11-9-41(10-12-43)17(2)46/h3-4,13,48H,5-12,14-15H2,1-2H3,(H,36,47)(H,38,39)
• InChIKey: FOSJZGLXQGOXRI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 183.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.11
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 177162394) is 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is CC(=O)N1CCN(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3[nH]nc(C)c3O)CC2)OC4)CC1.

What is the InChIKey of 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is FOSJZGLXQGOXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N10O6/c1-16-25(48)24(39-38-16)27(50)42-7-5-30(6-8-42)23-21(15-51-30)44(14-22(47)36-20-4-3-18(13-19(20)32)31(33,34)35)29-37-28(40-45(29)26(23)49)43-11-9-41(10-12-43)17(2)46/h3-4,13,48H,5-12,14-15H2,1-2H3,(H,36,47)(H,38,39).

What are the key properties of 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 733.11 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 177162394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).