1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

C13H12F3N3O — CID 62171034

IUPAC1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCNc1nc(C(=O)NCC(F)(F)F)cc2ccccc12
InChIInChI=1S/C13H12F3N3O/c1-17-11-9-5-3-2-4-8(9)6-10(19-11)12(20)18-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,19)(H,18,20)
InChIKeyIQNJOEXESYEAQC-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.57
Rot. Bonds3

About 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (PubChem CID 62171034) 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-3-carboxamide.

Molecular Properties

Compound Name1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
PubChem CID62171034
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCNc1nc(C(=O)NCC(F)(F)F)cc2ccccc12
InChIInChI=1S/C13H12F3N3O/c1-17-11-9-5-3-2-4-8(9)6-10(19-11)12(20)18-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,19)(H,18,20)
InChIKeyIQNJOEXESYEAQC-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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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (CID 62171034) is 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is CNc1nc(C(=O)NCC(F)(F)F)cc2ccccc12.
What is the InChIKey of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The InChIKey is IQNJOEXESYEAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-17-11-9-5-3-2-4-8(9)6-10(19-11)12(20)18-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-3-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-3-carboxamide is sourced from PubChem (CID 62171034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).