N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide

C23H22F4N2O3 — CID 159910423

IUPACN-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(c1ccc(OCC(=CF)CCNC(=O)C(F)(F)F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H22F4N2O3/c24-13-16(9-11-28-22(31)23(25,26)27)15-32-20-7-5-18(6-8-20)21(30)29-12-10-17-3-1-2-4-19(17)14-29/h1-8,13H,9-12,14-15H2,(H,28,31)
InChIKeyHIBXPMNIRBTRRS-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.19
Rot. Bonds7

About N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide

N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide (PubChem CID 159910423) has the molecular formula C23H22F4N2O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide
PubChem CID159910423
Molecular FormulaC23H22F4N2O3
Molecular Weight450.43 g/mol
Exact Mass450.16
IUPAC NameN-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(c1ccc(OCC(=CF)CCNC(=O)C(F)(F)F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H22F4N2O3/c24-13-16(9-11-28-22(31)23(25,26)27)15-32-20-7-5-18(6-8-20)21(30)29-12-10-17-3-1-2-4-19(17)14-29/h1-8,13H,9-12,14-15H2,(H,28,31)
InChIKeyHIBXPMNIRBTRRS-UHFFFAOYSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide (CID 159910423) is N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide is O=C(c1ccc(OCC(=CF)CCNC(=O)C(F)(F)F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is HIBXPMNIRBTRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O3/c24-13-16(9-11-28-22(31)23(25,26)27)15-32-20-7-5-18(6-8-20)21(30)29-12-10-17-3-1-2-4-19(17)14-29/h1-8,13H,9-12,14-15H2,(H,28,31).
What are the key properties of N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide?
N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 450.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159910423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).