N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide

C22H20ClF3N4O — CID 58157134

IUPACN-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccccc1C(F)(F)F)C1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C22H20ClF3N4O/c1-29(21(31)17-8-4-5-9-18(17)22(24,25)26)14-10-12-30(13-11-14)20-16-7-3-2-6-15(16)19(23)27-28-20/h2-9,14H,10-13H2,1H3
InChIKeyFNDBFHJLQXLFAG-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.04
Rot. Bonds3

About N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide

N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide (PubChem CID 58157134) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide
PubChem CID58157134
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccccc1C(F)(F)F)C1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C22H20ClF3N4O/c1-29(21(31)17-8-4-5-9-18(17)22(24,25)26)14-10-12-30(13-11-14)20-16-7-3-2-6-15(16)19(23)27-28-20/h2-9,14H,10-13H2,1H3
InChIKeyFNDBFHJLQXLFAG-UHFFFAOYSA-N
XLogP5.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide (CID 58157134) is N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide is CN(C(=O)c1ccccc1C(F)(F)F)C1CCN(c2nnc(Cl)c3ccccc23)CC1.
What is the InChIKey of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide?
The InChIKey is FNDBFHJLQXLFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-29(21(31)17-8-4-5-9-18(17)22(24,25)26)14-10-12-30(13-11-14)20-16-7-3-2-6-15(16)19(23)27-28-20/h2-9,14H,10-13H2,1H3.
What are the key properties of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide?
N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 448.88 g/mol, XLogP of 5.04, 3 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)piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58157134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).