propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate

C27H26F3NO2 — CID 138974772

IUPACpropan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO2/c1-18(2)33-26(32)24-10-6-4-8-21(24)17-31-16-15-19-7-3-5-9-23(19)25(31)20-11-13-22(14-12-20)27(28,29)30/h3-14,18,25H,15-17H2,1-2H3
InChIKeyDQERERSTGKLQKI-UHFFFAOYSA-N
MW453.50 g/mol
LogP6.42
Rot. Bonds5

About propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate

propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate (PubChem CID 138974772) has the molecular formula C27H26F3NO2 and a molecular weight of 453.50 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
PubChem CID138974772
Molecular FormulaC27H26F3NO2
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namepropan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO2/c1-18(2)33-26(32)24-10-6-4-8-21(24)17-31-16-15-19-7-3-5-9-23(19)25(31)20-11-13-22(14-12-20)27(28,29)30/h3-14,18,25H,15-17H2,1-2H3
InChIKeyDQERERSTGKLQKI-UHFFFAOYSA-N
XLogP6.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 141355306
propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate
CID 102347281
1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one
CID 141355322
(1R)-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 90655359
(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536336
[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate
CID 59536313
(1R)-1-[4-(trifluoromethyl)phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42634918
(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010560
propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049390
trimethyl-[[1-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]silane
CID 11725385
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171702388
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
CID 70837270

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate (CID 138974772) is propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate is CC(C)OC(=O)c1ccccc1CN1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The InChIKey is DQERERSTGKLQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO2/c1-18(2)33-26(32)24-10-6-4-8-21(24)17-31-16-15-19-7-3-5-9-23(19)25(31)20-11-13-22(14-12-20)27(28,29)30/h3-14,18,25H,15-17H2,1-2H3.
What are the key properties of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate has a molecular weight of 453.50 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate is sourced from PubChem (CID 138974772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).