1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea

C22H32F2N4O2 — CID 10224063

IUPAC1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
SMILESCCCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H32F2N4O2/c1-3-4-21(29)28-11-7-19(8-12-28)26(2)22(30)25-18-5-9-27(10-6-18)20-14-16(23)13-17(24)15-20/h13-15,18-19H,3-12H2,1-2H3,(H,25,30)
InChIKeyMHVYCODIOITNBE-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.37
Rot. Bonds5

About 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea

1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea (PubChem CID 10224063) has the molecular formula C22H32F2N4O2 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
PubChem CID10224063
Molecular FormulaC22H32F2N4O2
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Name1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
SMILESCCCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H32F2N4O2/c1-3-4-21(29)28-11-7-19(8-12-28)26(2)22(30)25-18-5-9-27(10-6-18)20-14-16(23)13-17(24)15-20/h13-15,18-19H,3-12H2,1-2H3,(H,25,30)
InChIKeyMHVYCODIOITNBE-UHFFFAOYSA-N
XLogP3.37
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 259381
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US10377744, Syn34
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2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-phenyltetrahydro-1(2H)-pyrazinecarboxamide
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CID 3218273
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (3-fluoro-phenyl)-amide
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N-(2-Fluoro-phenyl)-2-[4-(3-phenyl-ureido)-piperidin-1-yl]-acetamide
CID 3220954
N~1~'-(2,4-difluorophenyl)-1,4'-bipiperidine-1',4'-dicarboxamide
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1-(1-Acetylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
CID 9821993
3-[1-(3-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10112368
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
CID 10139329

Frequently Asked Questions

What is the IUPAC name of 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea (CID 10224063) is 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea is CCCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
The InChIKey is MHVYCODIOITNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O2/c1-3-4-21(29)28-11-7-19(8-12-28)26(2)22(30)25-18-5-9-27(10-6-18)20-14-16(23)13-17(24)15-20/h13-15,18-19H,3-12H2,1-2H3,(H,25,30).
What are the key properties of 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea has a molecular weight of 422.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butanoylpiperidin-4-yl)-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 10224063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).