N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide

C22H19ClF4N4O — CID 178022156

IUPACN-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(Cl)c3ccccc23)C([2H])([2H])C1
InChIInChI=1S/C22H19ClF4N4O/c1-30(21(32)17-7-6-13(24)12-18(17)22(25,26)27)14-8-10-31(11-9-14)20-16-5-3-2-4-15(16)19(23)28-29-20/h2-7,12,14H,8-11H2,1H3/i1D3,10D2
InChIKeyDYLOGMITWFWTCN-NJFDCKJNSA-N
MW471.90 g/mol
LogP5.18
Rot. Bonds4

About N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide

N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide (PubChem CID 178022156) has the molecular formula C22H19ClF4N4O and a molecular weight of 471.90 g/mol. Its IUPAC name is N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide
PubChem CID178022156
Molecular FormulaC22H19ClF4N4O
Molecular Weight471.90 g/mol
Exact Mass471.15
IUPAC NameN-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(Cl)c3ccccc23)C([2H])([2H])C1
InChIInChI=1S/C22H19ClF4N4O/c1-30(21(32)17-7-6-13(24)12-18(17)22(25,26)27)14-8-10-31(11-9-14)20-16-5-3-2-4-15(16)19(23)28-29-20/h2-7,12,14H,8-11H2,1H3/i1D3,10D2
InChIKeyDYLOGMITWFWTCN-NJFDCKJNSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride
CID 146461360
[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]carbamic acid
CID 87338891
2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 68780122
1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
CID 62142535
1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one
CID 121299660
cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 118170789
1-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62140804
N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 59627411
4-fluoro-N-[1-[2-(4-formylanilino)benzoyl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide
CID 175177120
cyclopentyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 146008834
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 141457664

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide (CID 178022156) is N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(Cl)c3ccccc23)C([2H])([2H])C1.
What is the InChIKey of N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide?
The InChIKey is DYLOGMITWFWTCN-NJFDCKJNSA-N. The full InChI is InChI=1S/C22H19ClF4N4O/c1-30(21(32)17-7-6-13(24)12-18(17)22(25,26)27)14-8-10-31(11-9-14)20-16-5-3-2-4-15(16)19(23)28-29-20/h2-7,12,14H,8-11H2,1H3/i1D3,10D2.
What are the key properties of N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide?
N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide has a molecular weight of 471.90 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophthalazin-1-yl)-2,2-dideuteriopiperidin-4-yl]-4-fluoro-N-(trideuteriomethyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 178022156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).