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

C22H28F3N5O3 — CID 71238136

IUPAC1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCOCCOc1ccc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cn1
InChIInChI=1S/C22H28F3N5O3/c1-15-7-9-30(10-8-15)20-16(3-5-18(29-20)22(23,24)25)13-27-21(31)28-17-4-6-19(26-14-17)33-12-11-32-2/h3-6,14-15H,7-13H2,1-2H3,(H2,27,28,31)
InChIKeyNQWGUQHMXPPAHZ-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.08
Rot. Bonds8

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

1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71238136) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71238136
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCOCCOc1ccc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cn1
InChIInChI=1S/C22H28F3N5O3/c1-15-7-9-30(10-8-15)20-16(3-5-18(29-20)22(23,24)25)13-27-21(31)28-17-4-6-19(26-14-17)33-12-11-32-2/h3-6,14-15H,7-13H2,1-2H3,(H2,27,28,31)
InChIKeyNQWGUQHMXPPAHZ-UHFFFAOYSA-N
XLogP4.08
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71238136) is 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is COCCOc1ccc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cn1.
What is the InChIKey of 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is NQWGUQHMXPPAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c1-15-7-9-30(10-8-15)20-16(3-5-18(29-20)22(23,24)25)13-27-21(31)28-17-4-6-19(26-14-17)33-12-11-32-2/h3-6,14-15H,7-13H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 467.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71238136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).