N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide

C36H32ClF3N10O6 — CID 177162784

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide (PubChem CID 177162784) has the molecular formula C36H32ClF3N10O6 and a molecular weight of 793.16 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide
• PubChem CID: 177162784
• Molecular Formula: C36H32ClF3N10O6
• Molecular Weight: 793.16 g/mol
• Exact Mass: 792.21
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)OCc2c3c(=O)n3nc(C4=CCN(C(=O)C5(C#N)CC5)CC4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O
• InChI: InChI=1S/C36H32ClF3N10O6/c1-19-28(52)27(43-18-42-19)31(54)47-12-8-35(9-13-47)26-24(16-56-35)49(15-25(51)44-23-3-2-21(14-22(23)37)36(38,39)40)33-45-29(46-50(33)30(26)53)20-4-10-48(11-5-20)32(55)34(17-41)6-7-34/h2-4,14,18,52H,5-13,15-16H2,1H3,(H,44,51)
• InChIKey: QHGVWZNFCIVNPB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 200.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.16
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide (CID 177162784) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)OCc2c3c(=O)n3nc(C4=CCN(C(=O)C5(C#N)CC5)CC4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide?

The InChIKey is QHGVWZNFCIVNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF3N10O6/c1-19-28(52)27(43-18-42-19)31(54)47-12-8-35(9-13-47)26-24(16-56-35)49(15-25(51)44-23-3-2-21(14-22(23)37)36(38,39)40)33-45-29(46-50(33)30(26)53)20-4-10-48(11-5-20)32(55)34(17-41)6-7-34/h2-4,14,18,52H,5-13,15-16H2,1H3,(H,44,51).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide has a molecular weight of 793.16 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-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]-8-yl]acetamide is sourced from PubChem (CID 177162784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).