N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide

C34H32ClF3N8O5 — CID 177162815

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide (PubChem CID 177162815) has the molecular formula C34H32ClF3N8O5 and a molecular weight of 725.13 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide
• PubChem CID: 177162815
• Molecular Formula: C34H32ClF3N8O5
• Molecular Weight: 725.13 g/mol
• Exact Mass: 724.21
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CC3CCC(C2)C32CCc3c2c(=O)n2nc(C4=CCOCC4)nc2n3CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O
• InChI: InChI=1S/C34H32ClF3N8O5/c1-17-28(48)27(40-16-39-17)31(50)44-13-20-2-3-21(14-44)33(20)9-6-24-26(33)30(49)46-32(42-29(43-46)18-7-10-51-11-8-18)45(24)15-25(47)41-23-5-4-19(12-22(23)35)34(36,37)38/h4-5,7,12,16,20-21,48H,2-3,6,8-11,13-15H2,1H3,(H,41,47)
• InChIKey: JCWYBOGFBYDMOI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 156.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.13
LogP ≤ 5	4.18
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-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide (CID 177162815) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide is Cc1ncnc(C(=O)N2CC3CCC(C2)C32CCc3c2c(=O)n2nc(C4=CCOCC4)nc2n3CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide?

The InChIKey is JCWYBOGFBYDMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N8O5/c1-17-28(48)27(40-16-39-17)31(50)44-13-20-2-3-21(14-44)33(20)9-6-24-26(33)30(49)46-32(42-29(43-46)18-7-10-51-11-8-18)45(24)15-25(47)41-23-5-4-19(12-22(23)35)34(36,37)38/h4-5,7,12,16,20-21,48H,2-3,6,8-11,13-15H2,1H3,(H,41,47).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide has a molecular weight of 725.13 g/mol, XLogP of 4.18, 5 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-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide is sourced from PubChem (CID 177162815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).