2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide

C17H12F3N3O2 — CID 166085813

IUPAC2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide
SMILESNc1ccc(OC(F)(F)F)cc1C(=O)Nc1cncc2ccccc12
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)25-11-5-6-14(21)13(7-11)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,21H2,(H,23,24)
InChIKeyBPXBYPPCQVSJJR-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.97
Rot. Bonds3

About 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide

2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide (PubChem CID 166085813) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide
PubChem CID166085813
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide
SMILESNc1ccc(OC(F)(F)F)cc1C(=O)Nc1cncc2ccccc12
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)25-11-5-6-14(21)13(7-11)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,21H2,(H,23,24)
InChIKeyBPXBYPPCQVSJJR-UHFFFAOYSA-N
XLogP3.97
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
N-isoquinolin-4-yl-2-methoxy-5-(trifluoromethyl)benzamide
CID 166085769
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
[2-amino-5-(trifluoromethoxy)phenyl]-pyridin-3-ylmethanone
CID 134621330
5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
CID 24812404
N-isoquinolin-4-yl-4-(2-methoxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 132532956
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
CID 62677576
2-amino-4-methoxy-N-naphthalen-1-ylbenzamide
CID 82546437
N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide
CID 140660102
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
2-amino-N-(2-carbamoylphenyl)-5-methoxybenzamide
CID 60955502

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide (CID 166085813) is 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide is Nc1ccc(OC(F)(F)F)cc1C(=O)Nc1cncc2ccccc12.
What is the InChIKey of 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide?
The InChIKey is BPXBYPPCQVSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)25-11-5-6-14(21)13(7-11)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,21H2,(H,23,24).
What are the key properties of 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide?
2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide has a molecular weight of 347.30 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 166085813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).