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

C28H27F4N3O4 — CID 91800623

IUPAC(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1
InChIInChI=1S/C26H26FN3O2.C2HF3O2/c27-22-7-5-17-6-8-24(31)30-16-19(25(22)26(17)30)15-29-11-9-20(10-12-29)28-14-21-13-18-3-1-2-4-23(18)32-21;3-2(4,5)1(6)7/h1-8,13,19-20,28H,9-12,14-16H2;(H,6,7)/t19-;/m1./s1
InChIKeyZNFWQYGUCWDWJP-FSRHSHDFSA-N
MW545.53 g/mol
LogP4.87
Rot. Bonds5

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

(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid (PubChem CID 91800623) has the molecular formula C28H27F4N3O4 and a molecular weight of 545.53 g/mol. Its IUPAC name is (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid
PubChem CID91800623
Molecular FormulaC28H27F4N3O4
Molecular Weight545.53 g/mol
Exact Mass545.19
IUPAC Name(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1
InChIInChI=1S/C26H26FN3O2.C2HF3O2/c27-22-7-5-17-6-8-24(31)30-16-19(25(22)26(17)30)15-29-11-9-20(10-12-29)28-14-21-13-18-3-1-2-4-23(18)32-21;3-2(4,5)1(6)7/h1-8,13,19-20,28H,9-12,14-16H2;(H,6,7)/t19-;/m1./s1
InChIKeyZNFWQYGUCWDWJP-FSRHSHDFSA-N
XLogP4.87
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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 (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid (CID 91800623) is (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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 (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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 (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1.
What is the InChIKey of (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZNFWQYGUCWDWJP-FSRHSHDFSA-N. The full InChI is InChI=1S/C26H26FN3O2.C2HF3O2/c27-22-7-5-17-6-8-24(31)30-16-19(25(22)26(17)30)15-29-11-9-20(10-12-29)28-14-21-13-18-3-1-2-4-23(18)32-21;3-2(4,5)1(6)7/h1-8,13,19-20,28H,9-12,14-16H2;(H,6,7)/t19-;/m1./s1.
What are the key properties of (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid?
(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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 545.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-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 91800623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).