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

C32H41FN4O3 — CID 68529738

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
SMILESCC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C32H41FN4O3/c1-22(2)20-37-17-14-23(15-18-37)21-39-24-12-13-27(26(33)19-24)35-31(38)36-28-10-8-16-34-30(28)40-29-11-7-6-9-25(29)32(3,4)5/h6-13,16,19,22-23H,14-15,17-18,20-21H2,1-5H3,(H2,35,36,38)
InChIKeyYOLYNCYHXFKXEH-UHFFFAOYSA-N
MW548.70 g/mol
LogP7.70
Rot. Bonds9

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

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea (PubChem CID 68529738) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
PubChem CID68529738
Molecular FormulaC32H41FN4O3
Molecular Weight548.70 g/mol
Exact Mass548.32
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
SMILESCC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C32H41FN4O3/c1-22(2)20-37-17-14-23(15-18-37)21-39-24-12-13-27(26(33)19-24)35-31(38)36-28-10-8-16-34-30(28)40-29-11-7-6-9-25(29)32(3,4)5/h6-13,16,19,22-23H,14-15,17-18,20-21H2,1-5H3,(H2,35,36,38)
InChIKeyYOLYNCYHXFKXEH-UHFFFAOYSA-N
XLogP7.70
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 57.70
H-Bond Donors ≤ 52
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-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea (CID 68529738) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea is CC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
The InChIKey is YOLYNCYHXFKXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-22(2)20-37-17-14-23(15-18-37)21-39-24-12-13-27(26(33)19-24)35-31(38)36-28-10-8-16-34-30(28)40-29-11-7-6-9-25(29)32(3,4)5/h6-13,16,19,22-23H,14-15,17-18,20-21H2,1-5H3,(H2,35,36,38).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea has a molecular weight of 548.70 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 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-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea is sourced from PubChem (CID 68529738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).