ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate

C21H21F3N2O3 — CID 29155642

IUPACethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1)(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O3/c1-2-29-19(28)20(21(22,23)24,25-18(27)16-9-4-3-5-10-16)26-13-12-15-8-6-7-11-17(15)14-26/h3-11H,2,12-14H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyXCBZKRPMTVWSPY-FQEVSTJZSA-N
MW406.40 g/mol
LogP3.30
Rot. Bonds5

About ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate

ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate (PubChem CID 29155642) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
PubChem CID29155642
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Nameethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1)(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O3/c1-2-29-19(28)20(21(22,23)24,25-18(27)16-9-4-3-5-10-16)26-13-12-15-8-6-7-11-17(15)14-26/h3-11H,2,12-14H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyXCBZKRPMTVWSPY-FQEVSTJZSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate (CID 29155642) is ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate is CCOC(=O)[C@](NC(=O)c1ccccc1)(N1CCc2ccccc2C1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
The InChIKey is XCBZKRPMTVWSPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-2-29-19(28)20(21(22,23)24,25-18(27)16-9-4-3-5-10-16)26-13-12-15-8-6-7-11-17(15)14-26/h3-11H,2,12-14H2,1H3,(H,25,27)/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate has a molecular weight of 406.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 29155642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).