N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide

C28H27ClF3N3O4S — CID 66758949

About N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide

N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66758949) has the molecular formula C28H27ClF3N3O4S and a molecular weight of 594.06 g/mol. Its IUPAC name is N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 66758949
• Molecular Formula: C28H27ClF3N3O4S
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.14
• IUPAC Name: N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: O=S(=O)(Nc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2)C(F)(F)F
• InChI: InChI=1S/C28H27ClF3N3O4S/c29-21-10-8-20(9-11-21)27(36)12-16-35(17-13-27)15-3-4-19-18-23-24(34-40(37,38)28(30,31)32)6-1-7-25(23)39-26-22(19)5-2-14-33-26/h1-2,4-11,14,34,36H,3,12-13,15-18H2
• InChIKey: VBHOZHHAKXVRPY-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide (CID 66758949) is N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(Nc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2)C(F)(F)F.

What is the InChIKey of N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is VBHOZHHAKXVRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O4S/c29-21-10-8-20(9-11-21)27(36)12-16-35(17-13-27)15-3-4-19-18-23-24(34-40(37,38)28(30,31)32)6-1-7-25(23)39-26-22(19)5-2-14-33-26/h1-2,4-11,14,34,36H,3,12-13,15-18H2.

What are the key properties of N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide?

N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 594.06 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66758949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).