[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H19F3N2O5 — CID 55361809

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O5/c25-24(26,27)17-8-3-4-9-18(17)28-21(30)14-34-23(32)19-12-15-6-1-2-7-16(15)13-29(19)22(31)20-10-5-11-33-20/h1-11,19H,12-14H2,(H,28,30)
InChIKeyNJTOVGRIRQGICH-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.05
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55361809) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55361809
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O5/c25-24(26,27)17-8-3-4-9-18(17)28-21(30)14-34-23(32)19-12-15-6-1-2-7-16(15)13-29(19)22(31)20-10-5-11-33-20/h1-11,19H,12-14H2,(H,28,30)
InChIKeyNJTOVGRIRQGICH-UHFFFAOYSA-N
XLogP4.05
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399640
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399599
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937576
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55938035
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 34525016
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399470
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399621
2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55969671
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944292
(4-cyanophenyl)methyl (3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2460726
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3877621
2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75893989

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55361809) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NJTOVGRIRQGICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5/c25-24(26,27)17-8-3-4-9-18(17)28-21(30)14-34-23(32)19-12-15-6-1-2-7-16(15)13-29(19)22(31)20-10-5-11-33-20/h1-11,19H,12-14H2,(H,28,30).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 472.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55361809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).