N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide

C36H30ClF3N8O5 — CID 177161969

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide (PubChem CID 177161969) has the molecular formula C36H30ClF3N8O5 and a molecular weight of 747.13 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide
• PubChem CID: 177161969
• Molecular Formula: C36H30ClF3N8O5
• Molecular Weight: 747.13 g/mol
• Exact Mass: 746.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide
• SMILES: CC(C)(C#N)c1ccc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncccc3O)CC2)OC4)cc1
• InChI: InChI=1S/C36H30ClF3N8O5/c1-34(2,19-41)21-7-5-20(6-8-21)30-44-33-47(17-27(50)43-24-10-9-22(16-23(24)37)36(38,39)40)25-18-53-35(28(25)31(51)48(33)45-30)11-14-46(15-12-35)32(52)29-26(49)4-3-13-42-29/h3-10,13,16,49H,11-12,14-15,17-18H2,1-2H3,(H,43,50)
• InChIKey: ILBCMVLYOXGZPR-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 167.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.13
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide (CID 177161969) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide is CC(C)(C#N)c1ccc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncccc3O)CC2)OC4)cc1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

The InChIKey is ILBCMVLYOXGZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF3N8O5/c1-34(2,19-41)21-7-5-20(6-8-21)30-44-33-47(17-27(50)43-24-10-9-22(16-23(24)37)36(38,39)40)25-18-53-35(28(25)31(51)48(33)45-30)11-14-46(15-12-35)32(52)29-26(49)4-3-13-42-29/h3-10,13,16,49H,11-12,14-15,17-18H2,1-2H3,(H,43,50).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide has a molecular weight of 747.13 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide is sourced from PubChem (CID 177161969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).