N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide

C31H31F3N4O — CID 118009698

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-c4ccc5ccncc5c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N4O/c1-2-37-13-15-38(16-14-37)21-26-9-10-28(19-29(26)31(32,33)34)36-30(39)17-22-3-5-23(6-4-22)25-8-7-24-11-12-35-20-27(24)18-25/h3-12,18-20H,2,13-17,21H2,1H3,(H,36,39)
InChIKeyCJDXSNOAUCVMAD-UHFFFAOYSA-N
MW532.61 g/mol
LogP6.24
Rot. Bonds7

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide (PubChem CID 118009698) has the molecular formula C31H31F3N4O and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide
PubChem CID118009698
Molecular FormulaC31H31F3N4O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-c4ccc5ccncc5c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N4O/c1-2-37-13-15-38(16-14-37)21-26-9-10-28(19-29(26)31(32,33)34)36-30(39)17-22-3-5-23(6-4-22)25-8-7-24-11-12-35-20-27(24)18-25/h3-12,18-20H,2,13-17,21H2,1H3,(H,36,39)
InChIKeyCJDXSNOAUCVMAD-UHFFFAOYSA-N
XLogP6.24
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide 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 N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide (CID 118009698) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide is CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-c4ccc5ccncc5c4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide?
The InChIKey is CJDXSNOAUCVMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O/c1-2-37-13-15-38(16-14-37)21-26-9-10-28(19-29(26)31(32,33)34)36-30(39)17-22-3-5-23(6-4-22)25-8-7-24-11-12-35-20-27(24)18-25/h3-12,18-20H,2,13-17,21H2,1H3,(H,36,39).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide has a molecular weight of 532.61 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-isoquinolin-7-ylphenyl)acetamide is sourced from PubChem (CID 118009698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).