N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid

C27H32F3N3O4 — CID 22382665

IUPACN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C(=O)N(CC(=O)N2CCC3CCCCC3C2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N3O2.C2HF3O2/c26-16-19-7-6-10-21(15-19)25(30)28(23-11-2-1-3-12-23)18-24(29)27-14-13-20-8-4-5-9-22(20)17-27;3-2(4,5)1(6)7/h1-3,6-7,10-12,15,20,22H,4-5,8-9,13-14,16-18,26H2;(H,6,7)
InChIKeyZJYISTVFPXLXRY-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.46
Rot. Bonds5

About N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 22382665) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID22382665
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C(=O)N(CC(=O)N2CCC3CCCCC3C2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N3O2.C2HF3O2/c26-16-19-7-6-10-21(15-19)25(30)28(23-11-2-1-3-12-23)18-24(29)27-14-13-20-8-4-5-9-22(20)17-27;3-2(4,5)1(6)7/h1-3,6-7,10-12,15,20,22H,4-5,8-9,13-14,16-18,26H2;(H,6,7)
InChIKeyZJYISTVFPXLXRY-UHFFFAOYSA-N
XLogP4.46
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 22382665) is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid is NCc1cccc(C(=O)N(CC(=O)N2CCC3CCCCC3C2)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZJYISTVFPXLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C2HF3O2/c26-16-19-7-6-10-21(15-19)25(30)28(23-11-2-1-3-12-23)18-24(29)27-14-13-20-8-4-5-9-22(20)17-27;3-2(4,5)1(6)7/h1-3,6-7,10-12,15,20,22H,4-5,8-9,13-14,16-18,26H2;(H,6,7).
What are the key properties of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22382665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).