3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H27F3N4O — CID 86567464

IUPAC3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H27F3N4O/c1-37-13-15-38(16-14-37)21-26-11-12-27(18-29(26)31(32,33)34)36-30(39)23-7-4-5-22(17-23)9-10-25-20-35-19-24-6-2-3-8-28(24)25/h2-8,11-12,17-20H,13-16,21H2,1H3,(H,36,39)
InChIKeySDGGLMMHOSCYCM-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.65
Rot. Bonds4

About 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86567464) has the molecular formula C31H27F3N4O and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID86567464
Molecular FormulaC31H27F3N4O
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Name3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H27F3N4O/c1-37-13-15-38(16-14-37)21-26-11-12-27(18-29(26)31(32,33)34)36-30(39)23-7-4-5-22(17-23)9-10-25-20-35-19-24-6-2-3-8-28(24)25/h2-8,11-12,17-20H,13-16,21H2,1H3,(H,36,39)
InChIKeySDGGLMMHOSCYCM-UHFFFAOYSA-N
XLogP5.65
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 86567464) is 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SDGGLMMHOSCYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O/c1-37-13-15-38(16-14-37)21-26-11-12-27(18-29(26)31(32,33)34)36-30(39)23-7-4-5-22(17-23)9-10-25-20-35-19-24-6-2-3-8-28(24)25/h2-8,11-12,17-20H,13-16,21H2,1H3,(H,36,39).
What are the key properties of 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 528.58 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86567464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).