2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H21F3N2O4 — CID 75893989

IUPAC2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C24H21F3N2O4/c25-24(26,27)18-7-9-19(10-8-18)32-13-11-28-22(30)20-14-16-4-1-2-5-17(16)15-29(20)23(31)21-6-3-12-33-21/h1-10,12,20H,11,13-15H2,(H,28,30)
InChIKeyPRWMLSDSGPVZQO-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.06
Rot. Bonds6

About 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 75893989) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID75893989
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C24H21F3N2O4/c25-24(26,27)18-7-9-19(10-8-18)32-13-11-28-22(30)20-14-16-4-1-2-5-17(16)15-29(20)23(31)21-6-3-12-33-21/h1-10,12,20H,11,13-15H2,(H,28,30)
InChIKeyPRWMLSDSGPVZQO-UHFFFAOYSA-N
XLogP4.06
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-carbonyl)-N-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55907566
2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55969671
N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119407689
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280
2-(furan-2-carbonyl)-N-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111433428
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55614868
(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30659374
2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55742369
2-(furan-2-carbonyl)-N-(2-piperazin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119447879
2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46552086
2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56520547
2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399499

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 75893989) is 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCOc1ccc(C(F)(F)F)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PRWMLSDSGPVZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c25-24(26,27)18-7-9-19(10-8-18)32-13-11-28-22(30)20-14-16-4-1-2-5-17(16)15-29(20)23(31)21-6-3-12-33-21/h1-10,12,20H,11,13-15H2,(H,28,30).
What are the key properties of 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 75893989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).