N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine

C20H18F3N3OS — CID 90287440

IUPACN,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine
SMILESCN(C)CCCOc1nc2cscc2nc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3OS/c1-26(2)10-3-11-27-19-16(24-17-12-28-13-18(17)25-19)9-6-14-4-7-15(8-5-14)20(21,22)23/h4-5,7-8,12-13H,3,10-11H2,1-2H3
InChIKeyDJIGAOPXFJHBHH-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.44
Rot. Bonds5

About N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine

N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine (PubChem CID 90287440) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine
PubChem CID90287440
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC NameN,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine
SMILESCN(C)CCCOc1nc2cscc2nc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3OS/c1-26(2)10-3-11-27-19-16(24-17-12-28-13-18(17)25-19)9-6-14-4-7-15(8-5-14)20(21,22)23/h4-5,7-8,12-13H,3,10-11H2,1-2H3
InChIKeyDJIGAOPXFJHBHH-UHFFFAOYSA-N
XLogP4.44
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine (CID 90287440) is N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine is CN(C)CCCOc1nc2cscc2nc1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine?
The InChIKey is DJIGAOPXFJHBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-26(2)10-3-11-27-19-16(24-17-12-28-13-18(17)25-19)9-6-14-4-7-15(8-5-14)20(21,22)23/h4-5,7-8,12-13H,3,10-11H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine?
N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine has a molecular weight of 405.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine is sourced from PubChem (CID 90287440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).