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

C38H38ClF4N9O4 — CID 178162986

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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 178162986) has the molecular formula C38H38ClF4N9O4 and a molecular weight of 796.23 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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: 178162986
• Molecular Formula: C38H38ClF4N9O4
• Molecular Weight: 796.23 g/mol
• Exact Mass: 795.27
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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)c3O)CC2)CC4C)cc(F)c1CN(C)C
• InChI: InChI=1S/C38H38ClF4N9O4/c1-19-12-22(13-26(40)24(19)16-49(4)5)33-47-36-51(17-28(53)46-27-7-6-23(14-25(27)39)38(41,42)43)31-20(2)15-37(29(31)34(55)52(36)48-33)8-10-50(11-9-37)35(56)30-32(54)21(3)44-18-45-30/h6-7,12-14,18,20,54H,8-11,15-17H2,1-5H3,(H,46,53)
• InChIKey: RDURVWGRNAONSG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.23
LogP ≤ 5	5.86
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-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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 178162986) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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)c3O)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]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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 RDURVWGRNAONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF4N9O4/c1-19-12-22(13-26(40)24(19)16-49(4)5)33-47-36-51(17-28(53)46-27-7-6-23(14-25(27)39)38(41,42)43)31-20(2)15-37(29(31)34(55)52(36)48-33)8-10-50(11-9-37)35(56)30-32(54)21(3)44-18-45-30/h6-7,12-14,18,20,54H,8-11,15-17H2,1-5H3,(H,46,53).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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 796.23 g/mol, XLogP of 5.86, 7 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-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-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 178162986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).