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

C22H21F3N4O3 — CID 162675132

IUPAC1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1OCC1CCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)18-8-7-14(20(29-18)32-12-13-3-1-4-13)11-27-21(31)28-17-6-2-5-16-15(17)9-10-26-19(16)30/h2,5-10,13H,1,3-4,11-12H2,(H,26,30)(H2,27,28,31)
InChIKeyAYPOJOKKTVZASI-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.44
Rot. Bonds6

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

1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea (PubChem CID 162675132) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
PubChem CID162675132
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1OCC1CCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)18-8-7-14(20(29-18)32-12-13-3-1-4-13)11-27-21(31)28-17-6-2-5-16-15(17)9-10-26-19(16)30/h2,5-10,13H,1,3-4,11-12H2,(H,26,30)(H2,27,28,31)
InChIKeyAYPOJOKKTVZASI-UHFFFAOYSA-N
XLogP4.44
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The IUPAC name of 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea (CID 162675132) is 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea is O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCC1)Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The InChIKey is AYPOJOKKTVZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c23-22(24,25)18-8-7-14(20(29-18)32-12-13-3-1-4-13)11-27-21(31)28-17-6-2-5-16-15(17)9-10-26-19(16)30/h2,5-10,13H,1,3-4,11-12H2,(H,26,30)(H2,27,28,31).
What are the key properties of 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea has a molecular weight of 446.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclobutylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea is sourced from PubChem (CID 162675132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).