4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one

C25H32FN3O2 — CID 118009312

IUPAC4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
SMILESCN1CCN(Cc2cc(CNC3(c4ccccc4F)CCC(=O)CC3)ccc2O)CC1
InChIInChI=1S/C25H32FN3O2/c1-28-12-14-29(15-13-28)18-20-16-19(6-7-24(20)31)17-27-25(10-8-21(30)9-11-25)22-4-2-3-5-23(22)26/h2-7,16,27,31H,8-15,17-18H2,1H3
InChIKeyZFULYCMMRQVPDW-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.41
Rot. Bonds6

About 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one

4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one (PubChem CID 118009312) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
PubChem CID118009312
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
SMILESCN1CCN(Cc2cc(CNC3(c4ccccc4F)CCC(=O)CC3)ccc2O)CC1
InChIInChI=1S/C25H32FN3O2/c1-28-12-14-29(15-13-28)18-20-16-19(6-7-24(20)31)17-27-25(10-8-21(30)9-11-25)22-4-2-3-5-23(22)26/h2-7,16,27,31H,8-15,17-18H2,1H3
InChIKeyZFULYCMMRQVPDW-UHFFFAOYSA-N
XLogP3.41
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
The IUPAC name of 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one (CID 118009312) is 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
The canonical SMILES for 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one is CN1CCN(Cc2cc(CNC3(c4ccccc4F)CCC(=O)CC3)ccc2O)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
The InChIKey is ZFULYCMMRQVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-28-12-14-29(15-13-28)18-20-16-19(6-7-24(20)31)17-27-25(10-8-21(30)9-11-25)22-4-2-3-5-23(22)26/h2-7,16,27,31H,8-15,17-18H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one has a molecular weight of 425.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one is sourced from PubChem (CID 118009312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).