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

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Related Compounds

(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
4-methyl-3-(2-(quinolin-3-yl)ethynyl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 16109040
6-Isoquinolin-4-yl-3,4-dihydroquinolin-2(1H)-one
CID 25147692
2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide
CID 57519544
4-methyl-3-(2-(quinoxalin-2-yl)ethynyl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109024
(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaene-3,12-Dione
CID 57842673
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260
6-Isoquinolin-4-yl-1-methyl-3,4-dihydroquinolin-2(1H)-one
CID 25147691
3-Amino-n-(isoquinolin-6-yl)-2-phenylpropanamide
CID 46183900
3-amino-2-(4-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 46184600
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 49797851
US10251893, Cpd 50
CID 58447907

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).