N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide

C19H18F3N3O — CID 16730999

IUPACN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N
InChIInChI=1S/C19H18F3N3O/c1-12(26)24-11-13-7-8-16-14(9-13)10-18(19(20,21)22,25-17(16)23)15-5-3-2-4-6-15/h2-9H,10-11H2,1H3,(H2,23,25)(H,24,26)
InChIKeyMALPIZWZNKRGJK-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.04
Rot. Bonds3

About N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide

N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide (PubChem CID 16730999) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide
PubChem CID16730999
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N
InChIInChI=1S/C19H18F3N3O/c1-12(26)24-11-13-7-8-16-14(9-13)10-18(19(20,21)22,25-17(16)23)15-5-3-2-4-6-15/h2-9H,10-11H2,1H3,(H2,23,25)(H,24,26)
InChIKeyMALPIZWZNKRGJK-UHFFFAOYSA-N
XLogP3.04
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide?
The IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide (CID 16730999) is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide?
The canonical SMILES for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide is CC(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.
What is the InChIKey of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide?
The InChIKey is MALPIZWZNKRGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-12(26)24-11-13-7-8-16-14(9-13)10-18(19(20,21)22,25-17(16)23)15-5-3-2-4-6-15/h2-9H,10-11H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide?
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide has a molecular weight of 361.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide is sourced from PubChem (CID 16730999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).