1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C19H15F5N2O — CID 171473778

IUPAC1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(C(F)(F)c3ccc(C(F)(F)F)nc3)cc2C1
InChIInChI=1S/C19H15F5N2O/c1-2-17(27)26-8-7-12-3-4-14(9-13(12)11-26)18(20,21)15-5-6-16(25-10-15)19(22,23)24/h2-6,9-10H,1,7-8,11H2
InChIKeyTVEHERWTEOBLCN-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.31
Rot. Bonds3

About 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 171473778) has the molecular formula C19H15F5N2O and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID171473778
Molecular FormulaC19H15F5N2O
Molecular Weight382.33 g/mol
Exact Mass382.11
IUPAC Name1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(C(F)(F)c3ccc(C(F)(F)F)nc3)cc2C1
InChIInChI=1S/C19H15F5N2O/c1-2-17(27)26-8-7-12-3-4-14(9-13(12)11-26)18(20,21)15-5-6-16(25-10-15)19(22,23)24/h2-6,9-10H,1,7-8,11H2
InChIKeyTVEHERWTEOBLCN-UHFFFAOYSA-N
XLogP4.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 171473778) is 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(C(F)(F)c3ccc(C(F)(F)F)nc3)cc2C1.
What is the InChIKey of 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is TVEHERWTEOBLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O/c1-2-17(27)26-8-7-12-3-4-14(9-13(12)11-26)18(20,21)15-5-6-16(25-10-15)19(22,23)24/h2-6,9-10H,1,7-8,11H2.
What are the key properties of 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 382.33 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171473778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).