1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

C18H18F3N3O — CID 54264114

IUPAC1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCc2c(cccc2NC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N3O/c1-24-9-8-15-12(11-24)4-2-7-16(15)23-17(25)22-14-6-3-5-13(10-14)18(19,20)21/h2-7,10H,8-9,11H2,1H3,(H2,22,23,25)
InChIKeyRFNZNPZQPKDGRS-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.34
Rot. Bonds2

About 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 54264114) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID54264114
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCc2c(cccc2NC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N3O/c1-24-9-8-15-12(11-24)4-2-7-16(15)23-17(25)22-14-6-3-5-13(10-14)18(19,20)21/h2-7,10H,8-9,11H2,1H3,(H2,22,23,25)
InChIKeyRFNZNPZQPKDGRS-UHFFFAOYSA-N
XLogP4.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 54264114) is 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is CN1CCc2c(cccc2NC(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RFNZNPZQPKDGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-24-9-8-15-12(11-24)4-2-7-16(15)23-17(25)22-14-6-3-5-13(10-14)18(19,20)21/h2-7,10H,8-9,11H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 349.36 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54264114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).