N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate

C33H27ClF4N6O3S — CID 89437972

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate (PubChem CID 89437972) has the molecular formula C33H27ClF4N6O3S and a molecular weight of 699.13 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate
• PubChem CID: 89437972
• Molecular Formula: C33H27ClF4N6O3S
• Molecular Weight: 699.13 g/mol
• Exact Mass: 698.15
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate
• SMILES: C[N+]1(C)C=CC(n2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)=CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H27ClFN6OS.C2HF3O2/c1-39(2)12-10-22(11-13-39)38-16-24-26(37-38)8-7-23-28-30(34-18-35-31(28)41-29(23)24)36-21-6-9-27(25(32)15-21)40-17-19-4-3-5-20(33)14-19;3-2(4,5)1(6)7/h3-6,9-12,14-16,18H,7-8,13,17H2,1-2H3,(H,34,35,36);(H,6,7)/q+1;/p-1
• InChIKey: LTQGEZRMFFWRAX-UHFFFAOYSA-M
• XLogP: 6.51
• TPSA: 104.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.13
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate (CID 89437972) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate is C[N+]1(C)C=CC(n2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)=CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate?

The InChIKey is LTQGEZRMFFWRAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27ClFN6OS.C2HF3O2/c1-39(2)12-10-22(11-13-39)38-16-24-26(37-38)8-7-23-28-30(34-18-35-31(28)41-29(23)24)36-21-6-9-27(25(32)15-21)40-17-19-4-3-5-20(33)14-19;3-2(4,5)1(6)7/h3-6,9-12,14-16,18H,7-8,13,17H2,1-2H3,(H,34,35,36);(H,6,7)/q+1;/p-1.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate has a molecular weight of 699.13 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(1,1-dimethyl-2H-pyridin-1-ium-4-yl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 89437972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).