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

C31H26ClF3N4O — CID 86567605

IUPAC4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H26ClF3N4O/c1-38-12-14-39(15-13-38)20-25-8-10-26(17-28(25)31(33,34)35)37-30(40)22-9-11-29(32)21(16-22)6-7-24-19-36-18-23-4-2-3-5-27(23)24/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,37,40)
InChIKeyCZCWQBDOFRCPHG-UHFFFAOYSA-N
MW563.02 g/mol
LogP6.31
Rot. Bonds4

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

4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86567605) has the molecular formula C31H26ClF3N4O and a molecular weight of 563.02 g/mol. Its IUPAC name is 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID86567605
Molecular FormulaC31H26ClF3N4O
Molecular Weight563.02 g/mol
Exact Mass562.17
IUPAC Name4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H26ClF3N4O/c1-38-12-14-39(15-13-38)20-25-8-10-26(17-28(25)31(33,34)35)37-30(40)22-9-11-29(32)21(16-22)6-7-24-19-36-18-23-4-2-3-5-27(23)24/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,37,40)
InChIKeyCZCWQBDOFRCPHG-UHFFFAOYSA-N
XLogP6.31
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 56.31
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 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 86567605) is 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CZCWQBDOFRCPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N4O/c1-38-12-14-39(15-13-38)20-25-8-10-26(17-28(25)31(33,34)35)37-30(40)22-9-11-29(32)21(16-22)6-7-24-19-36-18-23-4-2-3-5-27(23)24/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,37,40).
What are the key properties of 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 563.02 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86567605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).