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

C32H29F3N4O — CID 86291490

IUPAC3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIInChI=1S/C32H29F3N4O/c1-22-7-8-24(17-23(22)9-10-26-20-36-19-25-5-3-4-6-29(25)26)31(40)37-28-12-11-27(30(18-28)32(33,34)35)21-39-15-13-38(2)14-16-39/h3-8,11-12,17-20H,13-16,21H2,1-2H3,(H,37,40)
InChIKeyYWKSYTCBEVSAAX-UHFFFAOYSA-N
MW542.61 g/mol
LogP5.96
Rot. Bonds4

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

3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86291490) has the molecular formula C32H29F3N4O and a molecular weight of 542.61 g/mol. Its IUPAC name is 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID86291490
Molecular FormulaC32H29F3N4O
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC Name3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIInChI=1S/C32H29F3N4O/c1-22-7-8-24(17-23(22)9-10-26-20-36-19-25-5-3-4-6-29(25)26)31(40)37-28-12-11-27(30(18-28)32(33,34)35)21-39-15-13-38(2)14-16-39/h3-8,11-12,17-20H,13-16,21H2,1-2H3,(H,37,40)
InChIKeyYWKSYTCBEVSAAX-UHFFFAOYSA-N
XLogP5.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.96
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)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 86291490) is 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.
What is the InChIKey of 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YWKSYTCBEVSAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O/c1-22-7-8-24(17-23(22)9-10-26-20-36-19-25-5-3-4-6-29(25)26)31(40)37-28-12-11-27(30(18-28)32(33,34)35)21-39-15-13-38(2)14-16-39/h3-8,11-12,17-20H,13-16,21H2,1-2H3,(H,37,40).
What are the key properties of 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 542.61 g/mol, XLogP of 5.96, 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)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86291490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).