N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C36H36ClF3N8O5 — CID 176830033

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (PubChem CID 176830033) has the molecular formula C36H36ClF3N8O5 and a molecular weight of 753.18 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• PubChem CID: 176830033
• Molecular Formula: C36H36ClF3N8O5
• Molecular Weight: 753.18 g/mol
• Exact Mass: 752.24
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• SMILES: CC(C)C(=O)N1CC=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CC4)CCN(C(=O)c3ncccc3O)CC2)CC1
• InChI: InChI=1S/C36H36ClF3N8O5/c1-20(2)31(51)45-14-8-21(9-15-45)30-43-34-47(19-27(50)42-24-6-5-22(18-23(24)37)36(38,39)40)25-7-10-35(28(25)32(52)48(34)44-30)11-16-46(17-12-35)33(53)29-26(49)4-3-13-41-29/h3-6,8,13,18,20,49H,7,9-12,14-17,19H2,1-2H3,(H,42,50)
• InChIKey: SZBFMBROYMIVJD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 155.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.18
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (CID 176830033) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is CC(C)C(=O)N1CC=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CC4)CCN(C(=O)c3ncccc3O)CC2)CC1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The InChIKey is SZBFMBROYMIVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF3N8O5/c1-20(2)31(51)45-14-8-21(9-15-45)30-43-34-47(19-27(50)42-24-6-5-22(18-23(24)37)36(38,39)40)25-7-10-35(28(25)32(52)48(34)44-30)11-16-46(17-12-35)33(53)29-26(49)4-3-13-41-29/h3-6,8,13,18,20,49H,7,9-12,14-17,19H2,1-2H3,(H,42,50).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide has a molecular weight of 753.18 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is sourced from PubChem (CID 176830033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).