5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid

C30H29F4N3O3S — CID 44527230

IUPAC5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cccc(-c3cccs3)c2)CC1
InChIInChI=1S/C28H28FN3OS.C2HF3O2/c29-24-8-6-20-7-9-26(33)32-18-22(27(24)28(20)32)17-31-12-10-23(11-13-31)30-16-19-3-1-4-21(15-19)25-5-2-14-34-25;3-2(4,5)1(6)7/h1-9,14-15,22-23,30H,10-13,16-18H2;(H,6,7)
InChIKeyGUUJUYGOXPJYQO-UHFFFAOYSA-N
MW587.64 g/mol
LogP5.85
Rot. Bonds6

About 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid

5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid (PubChem CID 44527230) has the molecular formula C30H29F4N3O3S and a molecular weight of 587.64 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid
PubChem CID44527230
Molecular FormulaC30H29F4N3O3S
Molecular Weight587.64 g/mol
Exact Mass587.19
IUPAC Name5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cccc(-c3cccs3)c2)CC1
InChIInChI=1S/C28H28FN3OS.C2HF3O2/c29-24-8-6-20-7-9-26(33)32-18-22(27(24)28(20)32)17-31-12-10-23(11-13-31)30-16-19-3-1-4-21(15-19)25-5-2-14-34-25;3-2(4,5)1(6)7/h1-9,14-15,22-23,30H,10-13,16-18H2;(H,6,7)
InChIKeyGUUJUYGOXPJYQO-UHFFFAOYSA-N
XLogP5.85
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid (CID 44527230) is 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cccc(-c3cccs3)c2)CC1.
What is the InChIKey of 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid?
The InChIKey is GUUJUYGOXPJYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3OS.C2HF3O2/c29-24-8-6-20-7-9-26(33)32-18-22(27(24)28(20)32)17-31-12-10-23(11-13-31)30-16-19-3-1-4-21(15-19)25-5-2-14-34-25;3-2(4,5)1(6)7/h1-9,14-15,22-23,30H,10-13,16-18H2;(H,6,7).
What are the key properties of 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid?
5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid has a molecular weight of 587.64 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[(3-thiophen-2-ylphenyl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).