N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C45H44ClF4N9O4 — CID 178163051

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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 178163051) has the molecular formula C45H44ClF4N9O4 and a molecular weight of 886.35 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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: 178163051
• Molecular Formula: C45H44ClF4N9O4
• Molecular Weight: 886.35 g/mol
• Exact Mass: 885.31
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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: Cc1cc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)CC4C)cc(F)c1CN(C)C
• InChI: InChI=1S/C45H44ClF4N9O4/c1-25-17-29(18-33(47)31(25)21-56(4)5)40-54-43-58(22-35(60)53-34-12-11-30(19-32(34)46)45(48,49)50)38-26(2)20-44(36(38)41(61)59(43)55-40)13-15-57(16-14-44)42(62)37-39(27(3)51-24-52-37)63-23-28-9-7-6-8-10-28/h6-12,17-19,24,26H,13-16,20-23H2,1-5H3,(H,53,60)
• InChIKey: OGCJGNLCHDDWGE-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 139.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.35
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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 178163051) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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 Cc1cc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)CC4C)cc(F)c1CN(C)C.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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 OGCJGNLCHDDWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44ClF4N9O4/c1-25-17-29(18-33(47)31(25)21-56(4)5)40-54-43-58(22-35(60)53-34-12-11-30(19-32(34)46)45(48,49)50)38-26(2)20-44(36(38)41(61)59(43)55-40)13-15-57(16-14-44)42(62)37-39(27(3)51-24-52-37)63-23-28-9-7-6-8-10-28/h6-12,17-19,24,26H,13-16,20-23H2,1-5H3,(H,53,60).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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 886.35 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 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-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-6-methyl-1'-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-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 178163051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).