[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea

C19H18F3N3O3 — CID 169116242

IUPAC[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
SMILESNC(=O)NCC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-2-5-15(6-3-14)28-16-4-1-12-7-8-25(11-13(12)9-16)17(26)10-24-18(23)27/h1-6,9H,7-8,10-11H2,(H3,23,24,27)
InChIKeyFGQMHFBNYCOUDK-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.05
Rot. Bonds4

About [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea

[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea (PubChem CID 169116242) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea.

Molecular Properties

Compound Name[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
PubChem CID169116242
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
SMILESNC(=O)NCC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-2-5-15(6-3-14)28-16-4-1-12-7-8-25(11-13(12)9-16)17(26)10-24-18(23)27/h1-6,9H,7-8,10-11H2,(H3,23,24,27)
InChIKeyFGQMHFBNYCOUDK-UHFFFAOYSA-N
XLogP3.05
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea with MolForge

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Related Compounds

2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169116390
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 169116173
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 176761346
N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 169116159
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295627
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea?
The IUPAC name of [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea (CID 169116242) is [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea.
What is the SMILES notation for [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea?
The canonical SMILES for [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea is NC(=O)NCC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea?
The InChIKey is FGQMHFBNYCOUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)14-2-5-15(6-3-14)28-16-4-1-12-7-8-25(11-13(12)9-16)17(26)10-24-18(23)27/h1-6,9H,7-8,10-11H2,(H3,23,24,27).
What are the key properties of [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea?
[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea has a molecular weight of 393.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea is sourced from PubChem (CID 169116242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).