1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol

C90H95ClF8N12O5 — CID 160599225

About 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol

1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 160599225) has the molecular formula C90H95ClF8N12O5 and a molecular weight of 1612.27 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 160599225
• Molecular Formula: C90H95ClF8N12O5
• Molecular Weight: 1612.27 g/mol
• Exact Mass: 1610.71
• IUPAC Name: 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
• SMILES: COc1ccc(C(O)Cn2c3c(c4nc(CF)ccc42)C2CCCN2CC3)cc1.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccc(Cl)cc1.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccc(F)cc1
• InChI: InChI=1S/C23H23F4N3O.C23H26FN3O2.C22H23ClFN3O.C22H23F2N3O/c24-12-16-7-8-19-22(28-16)21-17-2-1-10-29(17)11-9-18(21)30(19)13-20(31)14-3-5-15(6-4-14)23(25,26)27;1-29-17-7-4-15(5-8-17)21(28)14-27-19-10-12-26-11-2-3-18(26)22(19)23-20(27)9-6-16(13-24)25-23;23-15-5-3-14(4-6-15)20(28)13-27-18-9-11-26-10-1-2-17(26)21(18)22-19(27)8-7-16(12-24)25-22;23-12-16-7-8-19-22(25-16)21-17-2-1-10-26(17)11-9-18(21)27(19)13-20(28)14-3-5-15(24)6-4-14/h3-8,17,20,31H,1-2,9-13H2;4-9,18,21,28H,2-3,10-14H2,1H3;2*3-8,17,20,28H,1-2,9-13H2
• InChIKey: REAXPPPFWDQXDW-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 174.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.27
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 160599225) is 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?

The canonical SMILES for 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol is COc1ccc(C(O)Cn2c3c(c4nc(CF)ccc42)C2CCCN2CC3)cc1.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccc(Cl)cc1.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccc(F)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?

The InChIKey is REAXPPPFWDQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O.C23H26FN3O2.C22H23ClFN3O.C22H23F2N3O/c24-12-16-7-8-19-22(28-16)21-17-2-1-10-29(17)11-9-18(21)30(19)13-20(31)14-3-5-15(6-4-14)23(25,26)27;1-29-17-7-4-15(5-8-17)21(28)14-27-19-10-12-26-11-2-3-18(26)22(19)23-20(27)9-6-16(13-24)25-23;23-15-5-3-14(4-6-15)20(28)13-27-18-9-11-26-10-1-2-17(26)21(18)22-19(27)8-7-16(12-24)25-22;23-12-16-7-8-19-22(25-16)21-17-2-1-10-26(17)11-9-18(21)27(19)13-20(28)14-3-5-15(24)6-4-14/h3-8,17,20,31H,1-2,9-13H2;4-9,18,21,28H,2-3,10-14H2,1H3;2*3-8,17,20,28H,1-2,9-13H2.

What are the key properties of 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?

1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 1612.27 g/mol, XLogP of 17.55, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-fluorophenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-(4-methoxyphenyl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 160599225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).