N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

C27H24F4N6O — CID 46855898

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H24F4N6O/c28-23-6-5-19(16-22(23)27(29,30)31)33-25(38)17-36-11-13-37(14-12-36)26-21-4-2-1-3-20(21)24(34-35-26)15-18-7-9-32-10-8-18/h1-10,16H,11-15,17H2,(H,33,38)
InChIKeyVMFCCFFNBJJSKR-UHFFFAOYSA-N
MW524.52 g/mol
LogP4.53
Rot. Bonds6

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46855898) has the molecular formula C27H24F4N6O and a molecular weight of 524.52 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46855898
Molecular FormulaC27H24F4N6O
Molecular Weight524.52 g/mol
Exact Mass524.19
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H24F4N6O/c28-23-6-5-19(16-22(23)27(29,30)31)33-25(38)17-36-11-13-37(14-12-36)26-21-4-2-1-3-20(21)24(34-35-26)15-18-7-9-32-10-8-18/h1-10,16H,11-15,17H2,(H,33,38)
InChIKeyVMFCCFFNBJJSKR-UHFFFAOYSA-N
XLogP4.53
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]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-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46855898) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is VMFCCFFNBJJSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O/c28-23-6-5-19(16-22(23)27(29,30)31)33-25(38)17-36-11-13-37(14-12-36)26-21-4-2-1-3-20(21)24(34-35-26)15-18-7-9-32-10-8-18/h1-10,16H,11-15,17H2,(H,33,38).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 524.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46855898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).