(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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid

C31H29ClF4N6O4S — CID 67313423

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-(dimethylamino)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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 67313423) has the molecular formula C31H29ClF4N6O4S and a molecular weight of 693.12 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-(dimethylamino)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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 67313423
• Molecular Formula: C31H29ClF4N6O4S
• Molecular Weight: 693.12 g/mol
• Exact Mass: 692.16
• 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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C[C@@H](O)Cn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28ClFN6O2S.C2HF3O2/c1-36(2)13-20(38)14-37-24-8-7-21-26-28(32-16-33-29(26)40-27(21)22(24)12-34-37)35-19-6-9-25(23(30)11-19)39-15-17-4-3-5-18(31)10-17;3-2(4,5)1(6)7/h3-6,9-12,16,20,38H,7-8,13-15H2,1-2H3,(H,32,33,35);(H,6,7)/t20-;/m1./s1
• InChIKey: NHXCVOODVLRSCX-VEIFNGETSA-N
• XLogP: 6.32
• TPSA: 125.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.12
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(dimethylamino)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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid (CID 67313423) 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid is CN(C)C[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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is NHXCVOODVLRSCX-VEIFNGETSA-N. The full InChI is InChI=1S/C29H28ClFN6O2S.C2HF3O2/c1-36(2)13-20(38)14-37-24-8-7-21-26-28(32-16-33-29(26)40-27(21)22(24)12-34-37)35-19-6-9-25(23(30)11-19)39-15-17-4-3-5-18(31)10-17;3-2(4,5)1(6)7/h3-6,9-12,16,20,38H,7-8,13-15H2,1-2H3,(H,32,33,35);(H,6,7)/t20-;/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-(dimethylamino)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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 693.12 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67313423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).