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

C22H20ClF3N4O — CID 91069072

IUPACN-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(c2nnc(Cl)c3ccccc23)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O/c23-19-15-5-1-2-6-16(15)20(29-28-19)30-11-9-14(10-12-30)13-27-21(31)17-7-3-4-8-18(17)22(24,25)26/h1-8,14H,9-13H2,(H,27,31)
InChIKeyALOFAYHIFNTKMH-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.95
Rot. Bonds4

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

N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 91069072) 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]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID91069072
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(c2nnc(Cl)c3ccccc23)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O/c23-19-15-5-1-2-6-16(15)20(29-28-19)30-11-9-14(10-12-30)13-27-21(31)17-7-3-4-8-18(17)22(24,25)26/h1-8,14H,9-13H2,(H,27,31)
InChIKeyALOFAYHIFNTKMH-UHFFFAOYSA-N
XLogP4.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
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]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide (CID 91069072) is N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(NCC1CCN(c2nnc(Cl)c3ccccc23)CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ALOFAYHIFNTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c23-19-15-5-1-2-6-16(15)20(29-28-19)30-11-9-14(10-12-30)13-27-21(31)17-7-3-4-8-18(17)22(24,25)26/h1-8,14H,9-13H2,(H,27,31).
What are the key properties of N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 448.88 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 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]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 91069072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).