4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile

C25H17F3N4O — CID 58447230

IUPAC4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
SMILESN#Cc1nnc(NCc2ccccc2)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H17F3N4O/c26-25(27,28)19-8-4-7-17(11-19)12-23(33)18-9-10-20-21(13-18)22(14-29)31-32-24(20)30-15-16-5-2-1-3-6-16/h1-11,13H,12,15H2,(H,30,32)
InChIKeyVRDOLNFVRMXBRE-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.56
Rot. Bonds6

About 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile

4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile (PubChem CID 58447230) has the molecular formula C25H17F3N4O and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
PubChem CID58447230
Molecular FormulaC25H17F3N4O
Molecular Weight446.43 g/mol
Exact Mass446.14
IUPAC Name4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
SMILESN#Cc1nnc(NCc2ccccc2)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H17F3N4O/c26-25(27,28)19-8-4-7-17(11-19)12-23(33)18-9-10-20-21(13-18)22(14-29)31-32-24(20)30-15-16-5-2-1-3-6-16/h1-11,13H,12,15H2,(H,30,32)
InChIKeyVRDOLNFVRMXBRE-UHFFFAOYSA-N
XLogP5.56
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
The IUPAC name of 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile (CID 58447230) is 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
The canonical SMILES for 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile is N#Cc1nnc(NCc2ccccc2)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
The InChIKey is VRDOLNFVRMXBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O/c26-25(27,28)19-8-4-7-17(11-19)12-23(33)18-9-10-20-21(13-18)22(14-29)31-32-24(20)30-15-16-5-2-1-3-6-16/h1-11,13H,12,15H2,(H,30,32).
What are the key properties of 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile has a molecular weight of 446.43 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile is sourced from PubChem (CID 58447230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).