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

C20H24F3N5O2 — CID 71238492

IUPAC1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)CC1
InChIInChI=1S/C20H24F3N5O2/c1-13-6-8-28(9-7-13)18-14(2-5-17(27-18)20(21,22)23)10-25-19(30)26-15-3-4-16(12-29)24-11-15/h2-5,11,13,29H,6-10,12H2,1H3,(H2,25,26,30)
InChIKeyLTMKPZAIDUXLIO-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.55
Rot. Bonds5

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

1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71238492) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71238492
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)CC1
InChIInChI=1S/C20H24F3N5O2/c1-13-6-8-28(9-7-13)18-14(2-5-17(27-18)20(21,22)23)10-25-19(30)26-15-3-4-16(12-29)24-11-15/h2-5,11,13,29H,6-10,12H2,1H3,(H2,25,26,30)
InChIKeyLTMKPZAIDUXLIO-UHFFFAOYSA-N
XLogP3.55
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71238492) is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)CC1.
What is the InChIKey of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is LTMKPZAIDUXLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-13-6-8-28(9-7-13)18-14(2-5-17(27-18)20(21,22)23)10-25-19(30)26-15-3-4-16(12-29)24-11-15/h2-5,11,13,29H,6-10,12H2,1H3,(H2,25,26,30).
What are the key properties of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 423.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71238492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).