(2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid

C32H31ClF4N6O5S — CID 67312113

About (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid

(2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 67312113) has the molecular formula C32H31ClF4N6O5S and a molecular weight of 723.15 g/mol. Its IUPAC name is (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 67312113
• Molecular Formula: C32H31ClF4N6O5S
• Molecular Weight: 723.15 g/mol
• Exact Mass: 722.17
• IUPAC Name: (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
• SMILES: COCCNC[C@@H](O)Cn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H30ClFN6O3S.C2HF3O2/c1-40-10-9-33-13-21(39)15-38-25-7-6-22-27-29(34-17-35-30(27)42-28(22)23(25)14-36-38)37-20-5-8-26(24(31)12-20)41-16-18-3-2-4-19(32)11-18;3-2(4,5)1(6)7/h2-5,8,11-12,14,17,21,33,39H,6-7,9-10,13,15-16H2,1H3,(H,34,35,37);(H,6,7)/t21-;/m1./s1
• InChIKey: ZROCXZIJWSIFOC-ZMBIFBSDSA-N
• XLogP: 6.00
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.15
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid (CID 67312113) is (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid is COCCNC[C@@H](O)Cn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is ZROCXZIJWSIFOC-ZMBIFBSDSA-N. The full InChI is InChI=1S/C30H30ClFN6O3S.C2HF3O2/c1-40-10-9-33-13-21(39)15-38-25-7-6-22-27-29(34-17-35-30(27)42-28(22)23(25)14-36-38)37-20-5-8-26(24(31)12-20)41-16-18-3-2-4-19(32)11-18;3-2(4,5)1(6)7/h2-5,8,11-12,14,17,21,33,39H,6-7,9-10,13,15-16H2,1H3,(H,34,35,37);(H,6,7)/t21-;/m1./s1.

What are the key properties of (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid?

(2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 723.15 g/mol, XLogP of 6.00, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67312113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).