N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C21H19F6N3O3 — CID 16730998

IUPACN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N3O.C2HF3O2/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;3-2(4,5)1(6)7/h2-9H,10-11H2,1H3,(H2,23,25)(H,24,26);(H,6,7)
InChIKeyKMSJFRPNIYWPMV-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.68
Rot. Bonds3

About N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 16730998) has the molecular formula C21H19F6N3O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID16730998
Molecular FormulaC21H19F6N3O3
Molecular Weight475.39 g/mol
Exact Mass475.13
IUPAC NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N3O.C2HF3O2/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;3-2(4,5)1(6)7/h2-9H,10-11H2,1H3,(H2,23,25)(H,24,26);(H,6,7)
InChIKeyKMSJFRPNIYWPMV-UHFFFAOYSA-N
XLogP3.68
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 16730998) is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KMSJFRPNIYWPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O.C2HF3O2/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;3-2(4,5)1(6)7/h2-9H,10-11H2,1H3,(H2,23,25)(H,24,26);(H,6,7).
What are the key properties of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).