1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea

C26H26ClF2N3O — CID 10276888

IUPAC1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(F)cc(F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C26H26ClF2N3O/c1-32-11-9-26(10-12-32,17-30-25(33)31-24-15-22(28)14-23(29)16-24)20-7-5-18(6-8-20)19-3-2-4-21(27)13-19/h2-8,13-16H,9-12,17H2,1H3,(H2,30,31,33)
InChIKeySWWILTKNEPNJQW-UHFFFAOYSA-N
MW469.96 g/mol
LogP6.07
Rot. Bonds5

About 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea

1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea (PubChem CID 10276888) has the molecular formula C26H26ClF2N3O and a molecular weight of 469.96 g/mol. Its IUPAC name is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea
PubChem CID10276888
Molecular FormulaC26H26ClF2N3O
Molecular Weight469.96 g/mol
Exact Mass469.17
IUPAC Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(F)cc(F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C26H26ClF2N3O/c1-32-11-9-26(10-12-32,17-30-25(33)31-24-15-22(28)14-23(29)16-24)20-7-5-18(6-8-20)19-3-2-4-21(27)13-19/h2-8,13-16H,9-12,17H2,1H3,(H2,30,31,33)
InChIKeySWWILTKNEPNJQW-UHFFFAOYSA-N
XLogP6.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.96
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea (CID 10276888) is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea is CN1CCC(CNC(=O)Nc2cc(F)cc(F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is SWWILTKNEPNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N3O/c1-32-11-9-26(10-12-32,17-30-25(33)31-24-15-22(28)14-23(29)16-24)20-7-5-18(6-8-20)19-3-2-4-21(27)13-19/h2-8,13-16H,9-12,17H2,1H3,(H2,30,31,33).
What are the key properties of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea?
1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 469.96 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 10276888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).