N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C43H39ClF3N9O5 — CID 176929236

About N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 176929236) has the molecular formula C43H39ClF3N9O5 and a molecular weight of 854.29 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 176929236
• Molecular Formula: C43H39ClF3N9O5
• Molecular Weight: 854.29 g/mol
• Exact Mass: 853.27
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(-c6ccc7c(c6)COC7(C)C)nn5c3=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)CC4)CC2)c1OCc1ccccc1
• InChI: InChI=1S/C43H39ClF3N9O5/c1-24-36(60-21-25-7-5-4-6-8-25)34(49-23-48-24)39(58)54-17-15-53(16-18-54)35-32-13-14-33(38(57)50-31-12-10-28(20-30(31)44)43(45,46)47)55(32)41-51-37(52-56(41)40(35)59)26-9-11-29-27(19-26)22-61-42(29,2)3/h4-12,19-20,23,33H,13-18,21-22H2,1-3H3,(H,50,57)
• InChIKey: OPSDAGWHXYYJFQ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 149.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.29
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 176929236) is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(-c6ccc7c(c6)COC7(C)C)nn5c3=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)CC4)CC2)c1OCc1ccccc1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is OPSDAGWHXYYJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39ClF3N9O5/c1-24-36(60-21-25-7-5-4-6-8-25)34(49-23-48-24)39(58)54-17-15-53(16-18-54)35-32-13-14-33(38(57)50-31-12-10-28(20-30(31)44)43(45,46)47)55(32)41-51-37(52-56(41)40(35)59)26-9-11-29-27(19-26)22-61-42(29,2)3/h4-12,19-20,23,33H,13-18,21-22H2,1-3H3,(H,50,57).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 854.29 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(1,1-dimethyl-3H-2-benzofuran-5-yl)-8-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 176929236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).