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

C21H17ClF4N4O — CID 178022138

IUPACN-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(c2nnc(Cl)c3ccccc23)CC1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF4N4O/c22-18-14-3-1-2-4-15(14)19(29-28-18)30-9-7-13(8-10-30)27-20(31)16-6-5-12(23)11-17(16)21(24,25)26/h1-6,11,13H,7-10H2,(H,27,31)
InChIKeyJCTDHRTZQYZHQO-UHFFFAOYSA-N
MW452.84 g/mol
LogP4.84
Rot. Bonds3

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

N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 178022138) has the molecular formula C21H17ClF4N4O and a molecular weight of 452.84 g/mol. Its IUPAC name is N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID178022138
Molecular FormulaC21H17ClF4N4O
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC NameN-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(c2nnc(Cl)c3ccccc23)CC1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF4N4O/c22-18-14-3-1-2-4-15(14)19(29-28-18)30-9-7-13(8-10-30)27-20(31)16-6-5-12(23)11-17(16)21(24,25)26/h1-6,11,13H,7-10H2,(H,27,31)
InChIKeyJCTDHRTZQYZHQO-UHFFFAOYSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25255940
(R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891199
4-fluoro-N-[1-[4-(4-methylphenyl)phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 145962113
6-[4-(2-TRIFLUOROMETHYLBENZOYL)PIPERAZIN-1-YL]PYRIDAZINE-3-CARBOXYLIC Acid (4-CHLOROPHENYL)AMIDE
CID 16035003
(S)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-2-methylpiperazin-1-yl)(phenyl)methanone
CID 46891165
(S)-(2-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891198
(4-(4-(4-Chlorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46890992
(4-(4-(4-Fluorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891045
(4-(4-(2-Chlorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891105
(S)-(4-(4-(4-fluorophenyl)phthalazin-1-yl)-2-methylpiperazin-1-yl)(phenyl)methanone
CID 46891197
(S)-(4-(4-(4-fluorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 49862176
N-[1-[6-(2-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 145953989

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 178022138) is N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide is O=C(NC1CCN(c2nnc(Cl)c3ccccc23)CC1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is JCTDHRTZQYZHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O/c22-18-14-3-1-2-4-15(14)19(29-28-18)30-9-7-13(8-10-30)27-20(31)16-6-5-12(23)11-17(16)21(24,25)26/h1-6,11,13H,7-10H2,(H,27,31).
What are the key properties of N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 452.84 g/mol, XLogP of 4.84, 3 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]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 178022138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).