1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea

C21H21F3N4O3 — CID 162671563

IUPAC1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C21H21F3N4O3/c1-2-3-11-31-19-13(7-8-17(28-19)21(22,23)24)12-26-20(30)27-16-6-4-5-15-14(16)9-10-25-18(15)29/h4-10H,2-3,11-12H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyLWNZEOFFGBIQIK-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.44
Rot. Bonds7

About 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea

1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea (PubChem CID 162671563) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
PubChem CID162671563
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C21H21F3N4O3/c1-2-3-11-31-19-13(7-8-17(28-19)21(22,23)24)12-26-20(30)27-16-6-4-5-15-14(16)9-10-25-18(15)29/h4-10H,2-3,11-12H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyLWNZEOFFGBIQIK-UHFFFAOYSA-N
XLogP4.44
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162643240
1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162664723
1-[[2-(2-methylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
CID 162665251
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-phenylmethoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162666698
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162668067
1-[[2-(2-methylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162672602
1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162672721
1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162673718
1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
CID 162675132
1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
CID 162675388
1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-phenylmethoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162676973
N-[2-(diethylamino)ethyl]-2-(2,2,2-trifluoroethoxy)quinoline-4-carboxamide
CID 155529565

Frequently Asked Questions

What is the IUPAC name of 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The IUPAC name of 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea (CID 162671563) is 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea is CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The InChIKey is LWNZEOFFGBIQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-2-3-11-31-19-13(7-8-17(28-19)21(22,23)24)12-26-20(30)27-16-6-4-5-15-14(16)9-10-25-18(15)29/h4-10H,2-3,11-12H2,1H3,(H,25,29)(H2,26,27,30).
What are the key properties of 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea has a molecular weight of 434.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea is sourced from PubChem (CID 162671563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).