1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid

C33H32ClF4N7O4S — CID 77264940

About 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid

1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 77264940) has the molecular formula C33H32ClF4N7O4S and a molecular weight of 734.18 g/mol. Its IUPAC name is 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 77264940
• Molecular Formula: C33H32ClF4N7O4S
• Molecular Weight: 734.18 g/mol
• Exact Mass: 733.19
• IUPAC Name: 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.OC(CN1CCNCC1)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C31H31ClFN7O2S.C2HF3O2/c32-25-13-21(4-7-27(25)42-17-19-2-1-3-20(33)12-19)37-30-28-23-5-6-26-24(29(23)43-31(28)36-18-35-30)16-40(38-26)15-22(41)14-39-10-8-34-9-11-39;3-2(4,5)1(6)7/h1-4,7,12-13,16,18,22,34,41H,5-6,8-11,14-15,17H2,(H,35,36,37);(H,6,7)
• InChIKey: VHWVWMKBLVLRPD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 137.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.18
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid (CID 77264940) is 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(CN1CCNCC1)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is VHWVWMKBLVLRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O2S.C2HF3O2/c32-25-13-21(4-7-27(25)42-17-19-2-1-3-20(33)12-19)37-30-28-23-5-6-26-24(29(23)43-31(28)36-18-35-30)16-40(38-26)15-22(41)14-39-10-8-34-9-11-39;3-2(4,5)1(6)7/h1-4,7,12-13,16,18,22,34,41H,5-6,8-11,14-15,17H2,(H,35,36,37);(H,6,7).

What are the key properties of 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?

1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 734.18 g/mol, XLogP of 5.67, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 77264940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).