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

C23H24F4N2O3 — CID 59585496

IUPACtert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(31)29-10-9-16-15(13-29)5-4-6-19(16)28-20(30)12-14-7-8-17(18(24)11-14)23(25,26)27/h4-8,11H,9-10,12-13H2,1-3H3,(H,28,30)
InChIKeyOAWQSANEIRFIBW-UHFFFAOYSA-N
MW452.45 g/mol
LogP5.32
Rot. Bonds3

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

tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59585496) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59585496
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Nametert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(31)29-10-9-16-15(13-29)5-4-6-19(16)28-20(30)12-14-7-8-17(18(24)11-14)23(25,26)27/h4-8,11H,9-10,12-13H2,1-3H3,(H,28,30)
InChIKeyOAWQSANEIRFIBW-UHFFFAOYSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59585496) is tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OAWQSANEIRFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(31)29-10-9-16-15(13-29)5-4-6-19(16)28-20(30)12-14-7-8-17(18(24)11-14)23(25,26)27/h4-8,11H,9-10,12-13H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59585496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).