4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile

C31H18F3N5O — CID 25097387

IUPAC4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(Nc4nnc(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C31H18F3N5O/c32-31(33,34)21-8-6-20(7-9-21)29-24-3-1-2-4-25(24)30(39-38-29)37-22-10-12-23(13-11-22)40-28-15-16-36-27-17-19(18-35)5-14-26(27)28/h1-17H,(H,37,39)
InChIKeyFOHNEUCZPBGISB-UHFFFAOYSA-N
MW533.51 g/mol
LogP8.27
Rot. Bonds5

About 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile

4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile (PubChem CID 25097387) has the molecular formula C31H18F3N5O and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile.

Molecular Properties

Compound Name4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile
PubChem CID25097387
Molecular FormulaC31H18F3N5O
Molecular Weight533.51 g/mol
Exact Mass533.15
IUPAC Name4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(Nc4nnc(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C31H18F3N5O/c32-31(33,34)21-8-6-20(7-9-21)29-24-3-1-2-4-25(24)30(39-38-29)37-22-10-12-23(13-11-22)40-28-15-16-36-27-17-19(18-35)5-14-26(27)28/h1-17H,(H,37,39)
InChIKeyFOHNEUCZPBGISB-UHFFFAOYSA-N
XLogP8.27
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile 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 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile?
The IUPAC name of 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile (CID 25097387) is 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile.
What is the SMILES notation for 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile?
The canonical SMILES for 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile is N#Cc1ccc2c(Oc3ccc(Nc4nnc(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile?
The InChIKey is FOHNEUCZPBGISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F3N5O/c32-31(33,34)21-8-6-20(7-9-21)29-24-3-1-2-4-25(24)30(39-38-29)37-22-10-12-23(13-11-22)40-28-15-16-36-27-17-19(18-35)5-14-26(27)28/h1-17H,(H,37,39).
What are the key properties of 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile?
4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile has a molecular weight of 533.51 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]phenoxy]quinoline-7-carbonitrile is sourced from PubChem (CID 25097387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).