1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

C35H39FN4O3 — CID 68534915

IUPAC1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C35H39FN4O3/c1-35(2,3)28-12-7-8-14-32(28)43-33-31(13-9-19-37-33)39-34(41)38-30-16-15-27(22-29(30)36)42-24-26-17-20-40(21-18-26)23-25-10-5-4-6-11-25/h4-16,19,22,26H,17-18,20-21,23-24H2,1-3H3,(H2,38,39,41)
InChIKeyUCTYISBEHVSILF-UHFFFAOYSA-N
MW582.72 g/mol
LogP8.25
Rot. Bonds9

About 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (PubChem CID 68534915) has the molecular formula C35H39FN4O3 and a molecular weight of 582.72 g/mol. Its IUPAC name is 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
PubChem CID68534915
Molecular FormulaC35H39FN4O3
Molecular Weight582.72 g/mol
Exact Mass582.30
IUPAC Name1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C35H39FN4O3/c1-35(2,3)28-12-7-8-14-32(28)43-33-31(13-9-19-37-33)39-34(41)38-30-16-15-27(22-29(30)36)42-24-26-17-20-40(21-18-26)23-25-10-5-4-6-11-25/h4-16,19,22,26H,17-18,20-21,23-24H2,1-3H3,(H2,38,39,41)
InChIKeyUCTYISBEHVSILF-UHFFFAOYSA-N
XLogP8.25
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (CID 68534915) is 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The InChIKey is UCTYISBEHVSILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O3/c1-35(2,3)28-12-7-8-14-32(28)43-33-31(13-9-19-37-33)39-34(41)38-30-16-15-27(22-29(30)36)42-24-26-17-20-40(21-18-26)23-25-10-5-4-6-11-25/h4-16,19,22,26H,17-18,20-21,23-24H2,1-3H3,(H2,38,39,41).
What are the key properties of 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea has a molecular weight of 582.72 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-benzylpiperidin-4-yl)methoxy]-2-fluorophenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 68534915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).