N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide

C32H30F3N3O — CID 123418668

IUPACN-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
SMILESCCCN(CC)Cc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N3O/c1-4-14-38(5-2)21-23-15-28(32(33,34)35)18-29(16-23)37-31(39)25-11-10-22(3)24(17-25)12-13-27-20-36-19-26-8-6-7-9-30(26)27/h6-11,15-20H,4-5,14,21H2,1-3H3,(H,37,39)
InChIKeyQJQATPBGMPNFBK-UHFFFAOYSA-N
MW529.61 g/mol
LogP7.45
Rot. Bonds7

About N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide

N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (PubChem CID 123418668) has the molecular formula C32H30F3N3O and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
PubChem CID123418668
Molecular FormulaC32H30F3N3O
Molecular Weight529.61 g/mol
Exact Mass529.23
IUPAC NameN-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
SMILESCCCN(CC)Cc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N3O/c1-4-14-38(5-2)21-23-15-28(32(33,34)35)18-29(16-23)37-31(39)25-11-10-22(3)24(17-25)12-13-27-20-36-19-26-8-6-7-9-30(26)27/h6-11,15-20H,4-5,14,21H2,1-3H3,(H,37,39)
InChIKeyQJQATPBGMPNFBK-UHFFFAOYSA-N
XLogP7.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (CID 123418668) is N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is CCCN(CC)Cc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The InChIKey is QJQATPBGMPNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O/c1-4-14-38(5-2)21-23-15-28(32(33,34)35)18-29(16-23)37-31(39)25-11-10-22(3)24(17-25)12-13-27-20-36-19-26-8-6-7-9-30(26)27/h6-11,15-20H,4-5,14,21H2,1-3H3,(H,37,39).
What are the key properties of N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide has a molecular weight of 529.61 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 123418668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).