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

C23H23F3N4O2 — CID 71238474

IUPAC1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C23H23F3N4O2/c1-14(2)15-4-3-5-16(10-15)21-17(6-9-20(30-21)23(24,25)26)11-28-22(32)29-18-7-8-19(13-31)27-12-18/h3-10,12,14,31H,11,13H2,1-2H3,(H2,28,29,32)
InChIKeyFWSQWJLILFPIFU-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.10
Rot. Bonds6

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

1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71238474) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71238474
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C23H23F3N4O2/c1-14(2)15-4-3-5-16(10-15)21-17(6-9-20(30-21)23(24,25)26)11-28-22(32)29-18-7-8-19(13-31)27-12-18/h3-10,12,14,31H,11,13H2,1-2H3,(H2,28,29,32)
InChIKeyFWSQWJLILFPIFU-UHFFFAOYSA-N
XLogP5.10
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.10
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-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71238474) is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1.
What is the InChIKey of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is FWSQWJLILFPIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-14(2)15-4-3-5-16(10-15)21-17(6-9-20(30-21)23(24,25)26)11-28-22(32)29-18-7-8-19(13-31)27-12-18/h3-10,12,14,31H,11,13H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 444.46 g/mol, XLogP of 5.10, 6 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-propan-2-ylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71238474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).