1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide

C13H12F3N3O — CID 106769970

IUPAC1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H12F3N3O/c1-17-11-9-5-3-2-4-8(9)10(6-18-11)12(20)19-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyXBGOEGYZKADEHX-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.57
Rot. Bonds3

About 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide

1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide (PubChem CID 106769970) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
PubChem CID106769970
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H12F3N3O/c1-17-11-9-5-3-2-4-8(9)10(6-18-11)12(20)19-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyXBGOEGYZKADEHX-UHFFFAOYSA-N
XLogP2.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
CID 106772538
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide
CID 106772837
N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide
CID 106770928
1-(methylamino)-N,N-dipropylisoquinoline-4-carboxamide
CID 106770174
N-(2-methoxyethyl)-N-methyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106771439
N-ethyl-1-(methylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770477
1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide
CID 106772864
1-(ethylamino)-N-(2-methylbutan-2-yl)isoquinoline-4-carboxamide
CID 106770044
1-hydrazinylisoquinoline-4-carbohydrazide
CID 165346130
1-(methylamino)-N-(2-methylcyclopentyl)isoquinoline-4-carboxamide
CID 106771845
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide (CID 106769970) is 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide is CNc1ncc(C(=O)NCC(F)(F)F)c2ccccc12.
What is the InChIKey of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
The InChIKey is XBGOEGYZKADEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-17-11-9-5-3-2-4-8(9)10(6-18-11)12(20)19-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide has a molecular weight of 283.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106769970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).