11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid

C32H32ClF3N2O6 — CID 171340745

IUPAC11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN(CCC=C2c3cc(C(=O)O)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31ClN2O4.C2HF3O2/c1-29(2)19-33(16-13-30(29,36)21-8-10-22(31)11-9-21)15-4-6-23-24-5-3-14-32-26(24)18-37-27-12-7-20(28(34)35)17-25(23)27;3-2(4,5)1(6)7/h3,5-12,14,17,36H,4,13,15-16,18-19H2,1-2H3,(H,34,35);(H,6,7)
InChIKeyAGNMIKCAIWIIBN-UHFFFAOYSA-N
MW633.06 g/mol
LogP6.40
Rot. Bonds5

About 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid

11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 171340745) has the molecular formula C32H32ClF3N2O6 and a molecular weight of 633.06 g/mol. Its IUPAC name is 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID171340745
Molecular FormulaC32H32ClF3N2O6
Molecular Weight633.06 g/mol
Exact Mass632.19
IUPAC Name11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN(CCC=C2c3cc(C(=O)O)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31ClN2O4.C2HF3O2/c1-29(2)19-33(16-13-30(29,36)21-8-10-22(31)11-9-21)15-4-6-23-24-5-3-14-32-26(24)18-37-27-12-7-20(28(34)35)17-25(23)27;3-2(4,5)1(6)7/h3,5-12,14,17,36H,4,13,15-16,18-19H2,1-2H3,(H,34,35);(H,6,7)
InChIKeyAGNMIKCAIWIIBN-UHFFFAOYSA-N
XLogP6.40
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid (CID 171340745) is 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid is CC1(C)CN(CCC=C2c3cc(C(=O)O)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AGNMIKCAIWIIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O4.C2HF3O2/c1-29(2)19-33(16-13-30(29,36)21-8-10-22(31)11-9-21)15-4-6-23-24-5-3-14-32-26(24)18-37-27-12-7-20(28(34)35)17-25(23)27;3-2(4,5)1(6)7/h3,5-12,14,17,36H,4,13,15-16,18-19H2,1-2H3,(H,34,35);(H,6,7).
What are the key properties of 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid?
11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 633.06 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171340745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).