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

C33H43FN4O3 — CID 68531609

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea
SMILESCC(C)CCN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C33H43FN4O3/c1-23(2)14-18-38-19-15-24(16-20-38)22-40-25-12-13-28(27(34)21-25)36-32(39)37-29-10-8-17-35-31(29)41-30-11-7-6-9-26(30)33(3,4)5/h6-13,17,21,23-24H,14-16,18-20,22H2,1-5H3,(H2,36,37,39)
InChIKeyONNPFSWGMGWOBX-UHFFFAOYSA-N
MW562.73 g/mol
LogP8.09
Rot. Bonds10

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

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea (PubChem CID 68531609) has the molecular formula C33H43FN4O3 and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea
PubChem CID68531609
Molecular FormulaC33H43FN4O3
Molecular Weight562.73 g/mol
Exact Mass562.33
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea
SMILESCC(C)CCN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C33H43FN4O3/c1-23(2)14-18-38-19-15-24(16-20-38)22-40-25-12-13-28(27(34)21-25)36-32(39)37-29-10-8-17-35-31(29)41-30-11-7-6-9-26(30)33(3,4)5/h6-13,17,21,23-24H,14-16,18-20,22H2,1-5H3,(H2,36,37,39)
InChIKeyONNPFSWGMGWOBX-UHFFFAOYSA-N
XLogP8.09
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 58.09
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-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea (CID 68531609) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea is CC(C)CCN1CCC(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-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea?
The InChIKey is ONNPFSWGMGWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O3/c1-23(2)14-18-38-19-15-24(16-20-38)22-40-25-12-13-28(27(34)21-25)36-32(39)37-29-10-8-17-35-31(29)41-30-11-7-6-9-26(30)33(3,4)5/h6-13,17,21,23-24H,14-16,18-20,22H2,1-5H3,(H2,36,37,39).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea has a molecular weight of 562.73 g/mol, XLogP of 8.09, 10 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-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea is sourced from PubChem (CID 68531609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).