N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide

C21H19F3N2O2 — CID 166414223

IUPACN-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCc3cccc(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-3-19(27)25(2)16-9-7-15(8-10-16)20(28)26-12-11-14-5-4-6-18(17(14)13-26)21(22,23)24/h3-10H,1,11-13H2,2H3
InChIKeyDCQFNAZHVHILNI-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.05
Rot. Bonds3

About N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide

N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide (PubChem CID 166414223) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide
PubChem CID166414223
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC NameN-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCc3cccc(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-3-19(27)25(2)16-9-7-15(8-10-16)20(28)26-12-11-14-5-4-6-18(17(14)13-26)21(22,23)24/h3-10H,1,11-13H2,2H3
InChIKeyDCQFNAZHVHILNI-UHFFFAOYSA-N
XLogP4.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide (CID 166414223) is N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCc3cccc(C(F)(F)F)c3C2)cc1.
What is the InChIKey of N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide?
The InChIKey is DCQFNAZHVHILNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-3-19(27)25(2)16-9-7-15(8-10-16)20(28)26-12-11-14-5-4-6-18(17(14)13-26)21(22,23)24/h3-10H,1,11-13H2,2H3.
What are the key properties of N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide?
N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide has a molecular weight of 388.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166414223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).