N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide

C21H15F3N4O2 — CID 67425149

IUPACN-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)CC2)c1cnccn1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)14-4-2-5-15(11-14)28-10-7-13-3-1-6-16(18(13)20(28)30)27-19(29)17-12-25-8-9-26-17/h1-6,8-9,11-12H,7,10H2,(H,27,29)
InChIKeyJKMTVISJTWPIPW-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.95
Rot. Bonds3

About N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide

N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide (PubChem CID 67425149) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide
PubChem CID67425149
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC NameN-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)CC2)c1cnccn1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)14-4-2-5-15(11-14)28-10-7-13-3-1-6-16(18(13)20(28)30)27-19(29)17-12-25-8-9-26-17/h1-6,8-9,11-12H,7,10H2,(H,27,29)
InChIKeyJKMTVISJTWPIPW-UHFFFAOYSA-N
XLogP3.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-4-yl]pyridine-3-carboxamide
CID 58578211
N-[2-(2,3-dihydroindol-1-yl)phenyl]pyrazine-2-carboxamide
CID 38748578
5-(morpholin-4-ylmethyl)-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-4-yl]pyridine-2-carboxamide
CID 46849577
N-[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl]pyrazine-2-carboxamide
CID 44554952
8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
CID 160508527
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyrazine-2-carboxamide
CID 42945226
N-(2-sulfanylphenyl)pyrazine-2-carboxamide
CID 136757506
pyrazin-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9496702
2-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
CID 118511205
N-methyl-4-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydroindol-1-yl]pyridine-2-carboxamide
CID 171035763
N-[3-hydroxy-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]pyrazine-2-carboxamide
CID 4623413
N-(2,3-dimethylphenyl)pyrazine-2-carboxamide
CID 694797

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide (CID 67425149) is N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)CC2)c1cnccn1.
What is the InChIKey of N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide?
The InChIKey is JKMTVISJTWPIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)14-4-2-5-15(11-14)28-10-7-13-3-1-6-16(18(13)20(28)30)27-19(29)17-12-25-8-9-26-17/h1-6,8-9,11-12H,7,10H2,(H,27,29).
What are the key properties of N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide?
N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide has a molecular weight of 412.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-8-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 67425149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).