4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C33H32ClF3N10O6 — CID 177162538

About 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 177162538) has the molecular formula C33H32ClF3N10O6 and a molecular weight of 757.13 g/mol. Its IUPAC name is 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 177162538
• Molecular Formula: C33H32ClF3N10O6
• Molecular Weight: 757.13 g/mol
• Exact Mass: 756.21
• IUPAC Name: 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CNC(=O)N1CC=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncnc(C)c3O)CC2)OC4)CC1
• InChI: InChI=1S/C33H32ClF3N10O6/c1-17-26(49)25(40-16-39-17)29(51)44-11-7-32(8-12-44)24-22(15-53-32)46(14-23(48)41-21-4-3-19(13-20(21)34)33(35,36)37)30-42-27(43-47(30)28(24)50)18-5-9-45(10-6-18)31(52)38-2/h3-5,13,16,49H,6-12,14-15H2,1-2H3,(H,38,52)(H,41,48)
• InChIKey: XJZDWQRFMFLILQ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 189.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.13
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 177162538) is 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is CNC(=O)N1CC=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncnc(C)c3O)CC2)OC4)CC1.

What is the InChIKey of 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is XJZDWQRFMFLILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N10O6/c1-17-26(49)25(40-16-39-17)29(51)44-11-7-32(8-12-44)24-22(15-53-32)46(14-23(48)41-21-4-3-19(13-20(21)34)33(35,36)37)30-42-27(43-47(30)28(24)50)18-5-9-45(10-6-18)31(52)38-2/h3-5,13,16,49H,6-12,14-15H2,1-2H3,(H,38,52)(H,41,48).

What are the key properties of 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 757.13 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 177162538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).