tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

C26H26F4N2O4 — CID 169107890

IUPACtert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1F)CCN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C26H26F4N2O4/c1-25(2,3)36-24(35)20-10-7-17-15-32(13-12-19(17)23(20)27)22(34)14-31-21(33)11-6-16-4-8-18(9-5-16)26(28,29)30/h4-11H,12-15H2,1-3H3,(H,31,33)/b11-6+
InChIKeyMDGJBOUEUYLPDY-IZZDOVSWSA-N
MW506.50 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 169107890) has the molecular formula C26H26F4N2O4 and a molecular weight of 506.50 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID169107890
Molecular FormulaC26H26F4N2O4
Molecular Weight506.50 g/mol
Exact Mass506.18
IUPAC Nametert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1F)CCN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C26H26F4N2O4/c1-25(2,3)36-24(35)20-10-7-17-15-32(13-12-19(17)23(20)27)22(34)14-31-21(33)11-6-16-4-8-18(9-5-16)26(28,29)30/h4-11H,12-15H2,1-3H3,(H,31,33)/b11-6+
InChIKeyMDGJBOUEUYLPDY-IZZDOVSWSA-N
XLogP4.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-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 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 176761346
(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)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761320
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734344
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
(E)-N-[2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734286
[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-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of 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) is tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1F)CCN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is MDGJBOUEUYLPDY-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H26F4N2O4/c1-25(2,3)36-24(35)20-10-7-17-15-32(13-12-19(17)23(20)27)22(34)14-31-21(33)11-6-16-4-8-18(9-5-16)26(28,29)30/h4-11H,12-15H2,1-3H3,(H,31,33)/b11-6+.
What are the key properties of tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 506.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 169107890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).