1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea

C20H16F4N4O2 — CID 71238424

IUPAC1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1-c1cccc(F)c1)Nc1ccc(CO)nc1
InChIInChI=1S/C20H16F4N4O2/c21-14-3-1-2-12(8-14)18-13(4-7-17(28-18)20(22,23)24)9-26-19(30)27-15-5-6-16(11-29)25-10-15/h1-8,10,29H,9,11H2,(H2,26,27,30)
InChIKeyOWEWNVIARQXLIR-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.12
Rot. Bonds5

About 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea

1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (PubChem CID 71238424) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
PubChem CID71238424
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1-c1cccc(F)c1)Nc1ccc(CO)nc1
InChIInChI=1S/C20H16F4N4O2/c21-14-3-1-2-12(8-14)18-13(4-7-17(28-18)20(22,23)24)9-26-19(30)27-15-5-6-16(11-29)25-10-15/h1-8,10,29H,9,11H2,(H2,26,27,30)
InChIKeyOWEWNVIARQXLIR-UHFFFAOYSA-N
XLogP4.12
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (CID 71238424) is 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is O=C(NCc1ccc(C(F)(F)F)nc1-c1cccc(F)c1)Nc1ccc(CO)nc1.
What is the InChIKey of 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The InChIKey is OWEWNVIARQXLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c21-14-3-1-2-12(8-14)18-13(4-7-17(28-18)20(22,23)24)9-26-19(30)27-15-5-6-16(11-29)25-10-15/h1-8,10,29H,9,11H2,(H2,26,27,30).
What are the key properties of 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea has a molecular weight of 420.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is sourced from PubChem (CID 71238424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).