4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one

C21H19BrF3N3O — CID 43063574

IUPAC4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C21H19BrF3N3O/c22-16-9-7-14(8-10-16)19-17-5-1-2-6-18(17)20(29)28(26-19)13-27-11-3-4-15(12-27)21(23,24)25/h1-2,5-10,15H,3-4,11-13H2
InChIKeyUBLBHHFXEBBPKD-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.06
Rot. Bonds3

About 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one

4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one (PubChem CID 43063574) has the molecular formula C21H19BrF3N3O and a molecular weight of 466.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one
PubChem CID43063574
Molecular FormulaC21H19BrF3N3O
Molecular Weight466.30 g/mol
Exact Mass465.07
IUPAC Name4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C21H19BrF3N3O/c22-16-9-7-14(8-10-16)19-17-5-1-2-6-18(17)20(29)28(26-19)13-27-11-3-4-15(12-27)21(23,24)25/h1-2,5-10,15H,3-4,11-13H2
InChIKeyUBLBHHFXEBBPKD-UHFFFAOYSA-N
XLogP5.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one (CID 43063574) is 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CN1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one?
The InChIKey is UBLBHHFXEBBPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O/c22-16-9-7-14(8-10-16)19-17-5-1-2-6-18(17)20(29)28(26-19)13-27-11-3-4-15(12-27)21(23,24)25/h1-2,5-10,15H,3-4,11-13H2.
What are the key properties of 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one?
4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one has a molecular weight of 466.30 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 43063574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).