2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol

C74H84ClF6N9O4 — CID 158731100

About 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol

2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 158731100) has the molecular formula C74H84ClF6N9O4 and a molecular weight of 1312.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
• PubChem CID: 158731100
• Molecular Formula: C74H84ClF6N9O4
• Molecular Weight: 1312.99 g/mol
• Exact Mass: 1311.62
• IUPAC Name: 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
• SMILES: CC(O)(Cn1c2c(c3nc(CF)ccc31)C1CCCCN1CC2)c1ccc(C(F)(F)F)cc1.CC(O)(Cn1c2c(c3nc(CF)ccc31)C1CCCCN1CC2)c1ccc(Cl)cc1.COc1ccc(C(C)(O)Cn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1
• InChI: InChI=1S/C25H27F4N3O.C25H30FN3O2.C24H27ClFN3O/c1-24(33,16-5-7-17(8-6-16)25(27,28)29)15-32-20-11-13-31-12-3-2-4-19(31)22(20)23-21(32)10-9-18(14-26)30-23;1-25(30,17-6-9-19(31-2)10-7-17)16-29-21-12-14-28-13-4-3-5-20(28)23(21)24-22(29)11-8-18(15-26)27-24;1-24(30,16-5-7-17(25)8-6-16)15-29-20-11-13-28-12-3-2-4-19(28)22(20)23-21(29)10-9-18(14-26)27-23/h5-10,19,33H,2-4,11-15H2,1H3;6-11,20,30H,3-5,12-16H2,1-2H3;5-10,19,30H,2-4,11-15H2,1H3
• InChIKey: ILCNAHFLQPRAJZ-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 133.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.99
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?

The IUPAC name of 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 158731100) is 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol.

What is the SMILES notation for 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?

The canonical SMILES for 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol is CC(O)(Cn1c2c(c3nc(CF)ccc31)C1CCCCN1CC2)c1ccc(C(F)(F)F)cc1.CC(O)(Cn1c2c(c3nc(CF)ccc31)C1CCCCN1CC2)c1ccc(Cl)cc1.COc1ccc(C(C)(O)Cn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?

The InChIKey is ILCNAHFLQPRAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O.C25H30FN3O2.C24H27ClFN3O/c1-24(33,16-5-7-17(8-6-16)25(27,28)29)15-32-20-11-13-31-12-3-2-4-19(31)22(20)23-21(32)10-9-18(14-26)30-23;1-25(30,17-6-9-19(31-2)10-7-17)16-29-21-12-14-28-13-4-3-5-20(28)23(21)24-22(29)11-8-18(15-26)27-24;1-24(30,16-5-7-17(25)8-6-16)15-29-20-11-13-28-12-3-2-4-19(28)22(20)23-21(29)10-9-18(14-26)27-23/h5-10,19,33H,2-4,11-15H2,1H3;6-11,20,30H,3-5,12-16H2,1-2H3;5-10,19,30H,2-4,11-15H2,1H3.

What are the key properties of 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?

2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 1312.99 g/mol, XLogP of 15.17, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 158731100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).