1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione

C26H32FNO3 — CID 158467669

IUPAC1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione
SMILESO=C(CO)CCCCCCCC(=O)c1ccc(CNC2CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H32FNO3/c27-22-14-12-20(13-15-22)24-16-25(24)28-17-19-8-10-21(11-9-19)26(31)7-5-3-1-2-4-6-23(30)18-29/h8-15,24-25,28-29H,1-7,16-18H2
InChIKeyHFYLWBOHNBDWRK-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.95
Rot. Bonds14

About 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione

1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione (PubChem CID 158467669) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione.

Molecular Properties

Compound Name1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione
PubChem CID158467669
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Name1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione
SMILESO=C(CO)CCCCCCCC(=O)c1ccc(CNC2CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H32FNO3/c27-22-14-12-20(13-15-22)24-16-25(24)28-17-19-8-10-21(11-9-19)26(31)7-5-3-1-2-4-6-23(30)18-29/h8-15,24-25,28-29H,1-7,16-18H2
InChIKeyHFYLWBOHNBDWRK-UHFFFAOYSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione?
The IUPAC name of 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione (CID 158467669) is 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione.
What is the SMILES notation for 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione?
The canonical SMILES for 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione is O=C(CO)CCCCCCCC(=O)c1ccc(CNC2CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione?
The InChIKey is HFYLWBOHNBDWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c27-22-14-12-20(13-15-22)24-16-25(24)28-17-19-8-10-21(11-9-19)26(31)7-5-3-1-2-4-6-23(30)18-29/h8-15,24-25,28-29H,1-7,16-18H2.
What are the key properties of 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione?
1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione has a molecular weight of 425.54 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]phenyl]-10-hydroxydecane-1,9-dione is sourced from PubChem (CID 158467669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).