1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C21H27F3N6O2 — CID 71238361

IUPAC1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(NCCO)nc2)CC1
InChIInChI=1S/C21H27F3N6O2/c1-14-6-9-30(10-7-14)19-15(2-4-17(29-19)21(22,23)24)12-27-20(32)28-16-3-5-18(26-13-16)25-8-11-31/h2-5,13-14,31H,6-12H2,1H3,(H,25,26)(H2,27,28,32)
InChIKeyYIEBGPCORZIWJQ-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.46
Rot. Bonds7

About 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71238361) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71238361
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(NCCO)nc2)CC1
InChIInChI=1S/C21H27F3N6O2/c1-14-6-9-30(10-7-14)19-15(2-4-17(29-19)21(22,23)24)12-27-20(32)28-16-3-5-18(26-13-16)25-8-11-31/h2-5,13-14,31H,6-12H2,1H3,(H,25,26)(H2,27,28,32)
InChIKeyYIEBGPCORZIWJQ-UHFFFAOYSA-N
XLogP3.46
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71238361) is 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(NCCO)nc2)CC1.
What is the InChIKey of 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is YIEBGPCORZIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-14-6-9-30(10-7-14)19-15(2-4-17(29-19)21(22,23)24)12-27-20(32)28-16-3-5-18(26-13-16)25-8-11-31/h2-5,13-14,31H,6-12H2,1H3,(H,25,26)(H2,27,28,32).
What are the key properties of 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 452.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71238361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).