N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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

C33H29ClF3N9O5 — CID 176829840

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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-(1-cyanocyclopropanecarbonyl)-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 176829840) has the molecular formula C33H29ClF3N9O5 and a molecular weight of 724.10 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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-(1-cyanocyclopropanecarbonyl)-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: 176829840
• Molecular Formula: C33H29ClF3N9O5
• Molecular Weight: 724.10 g/mol
• Exact Mass: 723.19
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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: Cc1ncnc(C(=O)N2CCC3(CC2)CC(C)c2c3c(=O)n3nc(C(=O)C4(C#N)CC4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O
• InChI: InChI=1S/C33H29ClF3N9O5/c1-16-12-31(7-9-44(10-8-31)29(51)23-25(48)17(2)39-15-40-23)22-24(16)45(13-21(47)41-20-4-3-18(11-19(20)34)33(35,36)37)30-42-27(43-46(30)28(22)50)26(49)32(14-38)5-6-32/h3-4,11,15-16,48H,5-10,12-13H2,1-2H3,(H,41,47)
• InChIKey: JDSJZWWPOLXHQV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 188.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.10
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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-(1-cyanocyclopropanecarbonyl)-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 176829840) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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-(1-cyanocyclopropanecarbonyl)-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-(1-cyanocyclopropanecarbonyl)-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 Cc1ncnc(C(=O)N2CCC3(CC2)CC(C)c2c3c(=O)n3nc(C(=O)C4(C#N)CC4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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 JDSJZWWPOLXHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF3N9O5/c1-16-12-31(7-9-44(10-8-31)29(51)23-25(48)17(2)39-15-40-23)22-24(16)45(13-21(47)41-20-4-3-18(11-19(20)34)33(35,36)37)30-42-27(43-46(30)28(22)50)26(49)32(14-38)5-6-32/h3-4,11,15-16,48H,5-10,12-13H2,1-2H3,(H,41,47).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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-(1-cyanocyclopropanecarbonyl)-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 724.10 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-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 176829840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).