tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate

C26H27F3N2O4 — CID 176761346

IUPACtert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C26H27F3N2O4/c1-25(2,3)35-24(34)19-8-7-18-12-13-31(16-20(18)14-19)23(33)15-30-22(32)11-6-17-4-9-21(10-5-17)26(27,28)29/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,32)/b11-6+
InChIKeyVWRXDGCVWMJUNM-IZZDOVSWSA-N
MW488.51 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate

tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 176761346) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID176761346
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Nametert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C26H27F3N2O4/c1-25(2,3)35-24(34)19-8-7-18-12-13-31(16-20(18)14-19)23(33)15-30-22(32)11-6-17-4-9-21(10-5-17)26(27,28)29/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,32)/b11-6+
InChIKeyVWRXDGCVWMJUNM-IZZDOVSWSA-N
XLogP4.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 169107890
(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734310
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761320
[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734344
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 76617244
(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86960799
N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123238274

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 176761346) is tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is VWRXDGCVWMJUNM-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-25(2,3)35-24(34)19-8-7-18-12-13-31(16-20(18)14-19)23(33)15-30-22(32)11-6-17-4-9-21(10-5-17)26(27,28)29/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,32)/b11-6+.
What are the key properties of tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 176761346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).