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

C21H19F3N4O2 — CID 71238428

IUPAC1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C21H19F3N4O2/c1-13-3-2-4-14(9-13)19-15(5-8-18(28-19)21(22,23)24)10-26-20(30)27-16-6-7-17(12-29)25-11-16/h2-9,11,29H,10,12H2,1H3,(H2,26,27,30)
InChIKeyASKAAYMNLCABJR-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.28
Rot. Bonds5

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

1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71238428) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71238428
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C21H19F3N4O2/c1-13-3-2-4-14(9-13)19-15(5-8-18(28-19)21(22,23)24)10-26-20(30)27-16-6-7-17(12-29)25-11-16/h2-9,11,29H,10,12H2,1H3,(H2,26,27,30)
InChIKeyASKAAYMNLCABJR-UHFFFAOYSA-N
XLogP4.28
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71238428) is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1.
What is the InChIKey of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is ASKAAYMNLCABJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13-3-2-4-14(9-13)19-15(5-8-18(28-19)21(22,23)24)10-26-20(30)27-16-6-7-17(12-29)25-11-16/h2-9,11,29H,10,12H2,1H3,(H2,26,27,30).
What are the key properties of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 416.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71238428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).