1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea

C28H33FN4O3 — CID 68533107

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCNCC2)cc1F
InChIInChI=1S/C28H33FN4O3/c1-28(2,3)21-7-4-5-9-25(21)36-26-24(8-6-14-31-26)33-27(34)32-23-11-10-20(17-22(23)29)35-18-19-12-15-30-16-13-19/h4-11,14,17,19,30H,12-13,15-16,18H2,1-3H3,(H2,32,33,34)
InChIKeyGJUBFFAIIUDWRJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.33
Rot. Bonds7

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea (PubChem CID 68533107) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea
PubChem CID68533107
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCNCC2)cc1F
InChIInChI=1S/C28H33FN4O3/c1-28(2,3)21-7-4-5-9-25(21)36-26-24(8-6-14-31-26)33-27(34)32-23-11-10-20(17-22(23)29)35-18-19-12-15-30-16-13-19/h4-11,14,17,19,30H,12-13,15-16,18H2,1-3H3,(H2,32,33,34)
InChIKeyGJUBFFAIIUDWRJ-UHFFFAOYSA-N
XLogP6.33
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea (CID 68533107) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCNCC2)cc1F.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea?
The InChIKey is GJUBFFAIIUDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-28(2,3)21-7-4-5-9-25(21)36-26-24(8-6-14-31-26)33-27(34)32-23-11-10-20(17-22(23)29)35-18-19-12-15-30-16-13-19/h4-11,14,17,19,30H,12-13,15-16,18H2,1-3H3,(H2,32,33,34).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea has a molecular weight of 492.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea is sourced from PubChem (CID 68533107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).