N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

C30H29F3N4O2 — CID 57397820

IUPACN-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4cc(F)cc(F)c4F)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H29F3N4O2/c1-19(38)34-23-7-4-6-21(16-23)20-10-14-36(15-11-20)12-5-13-37-30(39)25-9-3-2-8-24(25)29(35-37)26-17-22(31)18-27(32)28(26)33/h2-4,6-9,16-18,20H,5,10-15H2,1H3,(H,34,38)
InChIKeyYSEMDDIGVSGXKZ-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.71
Rot. Bonds7

About N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57397820) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57397820
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC NameN-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4cc(F)cc(F)c4F)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H29F3N4O2/c1-19(38)34-23-7-4-6-21(16-23)20-10-14-36(15-11-20)12-5-13-37-30(39)25-9-3-2-8-24(25)29(35-37)26-17-22(31)18-27(32)28(26)33/h2-4,6-9,16-18,20H,5,10-15H2,1H3,(H,34,38)
InChIKeyYSEMDDIGVSGXKZ-UHFFFAOYSA-N
XLogP5.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide 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 N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57397820) is N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4cc(F)cc(F)c4F)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is YSEMDDIGVSGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-19(38)34-23-7-4-6-21(16-23)20-10-14-36(15-11-20)12-5-13-37-30(39)25-9-3-2-8-24(25)29(35-37)26-17-22(31)18-27(32)28(26)33/h2-4,6-9,16-18,20H,5,10-15H2,1H3,(H,34,38).
What are the key properties of N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 534.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57397820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).