1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea

C23H32F2N4O3 — CID 171051048

IUPAC1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCCCCOc1ccc(CN(Cc2coc(C(F)F)n2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C23H32F2N4O3/c1-3-4-13-31-20-7-5-17(6-8-20)14-29(15-19-16-32-22(26-19)21(24)25)23(30)27-18-9-11-28(2)12-10-18/h5-8,16,18,21H,3-4,9-15H2,1-2H3,(H,27,30)
InChIKeyVPLDGFXTWUCSIG-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.60
Rot. Bonds10

About 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea

1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 171051048) has the molecular formula C23H32F2N4O3 and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID171051048
Molecular FormulaC23H32F2N4O3
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCCCCOc1ccc(CN(Cc2coc(C(F)F)n2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C23H32F2N4O3/c1-3-4-13-31-20-7-5-17(6-8-20)14-29(15-19-16-32-22(26-19)21(24)25)23(30)27-18-9-11-28(2)12-10-18/h5-8,16,18,21H,3-4,9-15H2,1-2H3,(H,27,30)
InChIKeyVPLDGFXTWUCSIG-UHFFFAOYSA-N
XLogP4.60
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea (CID 171051048) is 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea is CCCCOc1ccc(CN(Cc2coc(C(F)F)n2)C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is VPLDGFXTWUCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O3/c1-3-4-13-31-20-7-5-17(6-8-20)14-29(15-19-16-32-22(26-19)21(24)25)23(30)27-18-9-11-28(2)12-10-18/h5-8,16,18,21H,3-4,9-15H2,1-2H3,(H,27,30).
What are the key properties of 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 450.53 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-1-[[2-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 171051048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).