N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride

C27H29ClF3N3O3 — CID 172770669

IUPACN-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
SMILESCC(=O)NCCN1CCc2cc(N)ccc2C1.Cl.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O2.C13H19N3O.ClH/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19;1-10(17)15-5-7-16-6-4-11-8-13(14)3-2-12(11)9-16;/h1-8H,(H,18,19);2-3,8H,4-7,9,14H2,1H3,(H,15,17);1H
InChIKeyMXFVSYHYCDVQQN-UHFFFAOYSA-N
MW535.99 g/mol
LogP5.26
Rot. Bonds5

About N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride

N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride (PubChem CID 172770669) has the molecular formula C27H29ClF3N3O3 and a molecular weight of 535.99 g/mol. Its IUPAC name is N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound NameN-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
PubChem CID172770669
Molecular FormulaC27H29ClF3N3O3
Molecular Weight535.99 g/mol
Exact Mass535.18
IUPAC NameN-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
SMILESCC(=O)NCCN1CCc2cc(N)ccc2C1.Cl.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O2.C13H19N3O.ClH/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19;1-10(17)15-5-7-16-6-4-11-8-13(14)3-2-12(11)9-16;/h1-8H,(H,18,19);2-3,8H,4-7,9,14H2,1H3,(H,15,17);1H
InChIKeyMXFVSYHYCDVQQN-UHFFFAOYSA-N
XLogP5.26
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?
The IUPAC name of N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride (CID 172770669) is N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?
The canonical SMILES for N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride is CC(=O)NCCN1CCc2cc(N)ccc2C1.Cl.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?
The InChIKey is MXFVSYHYCDVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2.C13H19N3O.ClH/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19;1-10(17)15-5-7-16-6-4-11-8-13(14)3-2-12(11)9-16;/h1-8H,(H,18,19);2-3,8H,4-7,9,14H2,1H3,(H,15,17);1H.
What are the key properties of N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?
N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride has a molecular weight of 535.99 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 172770669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).