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

C23H23F3N4O3 — CID 162675388

IUPAC1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1OCC1CCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)19-9-8-15(21(30-19)33-13-14-4-1-2-5-14)12-28-22(32)29-18-7-3-6-17-16(18)10-11-27-20(17)31/h3,6-11,14H,1-2,4-5,12-13H2,(H,27,31)(H2,28,29,32)
InChIKeyMEGMHFBSLWYUIK-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.83
Rot. Bonds6

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

1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea (PubChem CID 162675388) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
PubChem CID162675388
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1OCC1CCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)19-9-8-15(21(30-19)33-13-14-4-1-2-5-14)12-28-22(32)29-18-7-3-6-17-16(18)10-11-27-20(17)31/h3,6-11,14H,1-2,4-5,12-13H2,(H,27,31)(H2,28,29,32)
InChIKeyMEGMHFBSLWYUIK-UHFFFAOYSA-N
XLogP4.83
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The IUPAC name of 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea (CID 162675388) is 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea is O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCCC1)Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
The InChIKey is MEGMHFBSLWYUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)19-9-8-15(21(30-19)33-13-14-4-1-2-5-14)12-28-22(32)29-18-7-3-6-17-16(18)10-11-27-20(17)31/h3,6-11,14H,1-2,4-5,12-13H2,(H,27,31)(H2,28,29,32).
What are the key properties of 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea?
1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea has a molecular weight of 460.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea is sourced from PubChem (CID 162675388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).