3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea

C22H32F2N4O2 — CID 10202456

IUPAC3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H32F2N4O2/c1-15(2)21(29)28-10-6-19(7-11-28)26(3)22(30)25-18-4-8-27(9-5-18)20-13-16(23)12-17(24)14-20/h12-15,18-19H,4-11H2,1-3H3,(H,25,30)
InChIKeyXEKSPJQPZIEYHB-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.22
Rot. Bonds4

About 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea

3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea (PubChem CID 10202456) has the molecular formula C22H32F2N4O2 and a molecular weight of 422.52 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
PubChem CID10202456
Molecular FormulaC22H32F2N4O2
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H32F2N4O2/c1-15(2)21(29)28-10-6-19(7-11-28)26(3)22(30)25-18-4-8-27(9-5-18)20-13-16(23)12-17(24)14-20/h12-15,18-19H,4-11H2,1-3H3,(H,25,30)
InChIKeyXEKSPJQPZIEYHB-UHFFFAOYSA-N
XLogP3.22
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea with MolForge

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
1-Phenyl-3-(1-propionylpiperidin-4-yl)urea
CID 47379737
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
US10377744, Syn34
CID 118395981
1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118409168
3-(2,2-Dimethyl-propionylamino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid phenylamide
CID 3218237
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (2-fluoro-phenyl)-amide
CID 3218273
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (3-fluoro-phenyl)-amide
CID 3218278
N-(2-Fluoro-phenyl)-2-[4-(3-phenyl-ureido)-piperidin-1-yl]-acetamide
CID 3220954

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea (CID 10202456) is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea is CC(C)C(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The InChIKey is XEKSPJQPZIEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O2/c1-15(2)21(29)28-10-6-19(7-11-28)26(3)22(30)25-18-4-8-27(9-5-18)20-13-16(23)12-17(24)14-20/h12-15,18-19H,4-11H2,1-3H3,(H,25,30).
What are the key properties of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea has a molecular weight of 422.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 10202456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).