(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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid

C34H33ClF4N6O4S — CID 67313387

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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 67313387) has the molecular formula C34H33ClF4N6O4S and a molecular weight of 733.19 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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 67313387
• Molecular Formula: C34H33ClF4N6O4S
• Molecular Weight: 733.19 g/mol
• Exact Mass: 732.19
• 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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O[C@H](CN1CCCCC1)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C32H32ClFN6O2S.C2HF3O2/c33-26-14-22(7-10-28(26)42-18-20-5-4-6-21(34)13-20)37-31-29-24-8-9-27-25(30(24)43-32(29)36-19-35-31)17-40(38-27)16-23(41)15-39-11-2-1-3-12-39;3-2(4,5)1(6)7/h4-7,10,13-14,17,19,23,41H,1-3,8-9,11-12,15-16,18H2,(H,35,36,37);(H,6,7)/t23-;/m1./s1
• InChIKey: SMRLLFUKSCKIJT-GNAFDRTKSA-N
• XLogP: 7.25
• TPSA: 125.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.19
LogP ≤ 5	7.25
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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid (CID 67313387) 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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O[C@H](CN1CCCCC1)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is SMRLLFUKSCKIJT-GNAFDRTKSA-N. The full InChI is InChI=1S/C32H32ClFN6O2S.C2HF3O2/c33-26-14-22(7-10-28(26)42-18-20-5-4-6-21(34)13-20)37-31-29-24-8-9-27-25(30(24)43-32(29)36-19-35-31)17-40(38-27)16-23(41)15-39-11-2-1-3-12-39;3-2(4,5)1(6)7/h4-7,10,13-14,17,19,23,41H,1-3,8-9,11-12,15-16,18H2,(H,35,36,37);(H,6,7)/t23-;/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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 733.19 g/mol, XLogP of 7.25, 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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67313387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).