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

C21H30F2N4O2 — CID 10294889

IUPAC3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H30F2N4O2/c1-3-20(28)27-10-6-18(7-11-27)25(2)21(29)24-17-4-8-26(9-5-17)19-13-15(22)12-16(23)14-19/h12-14,17-18H,3-11H2,1-2H3,(H,24,29)
InChIKeySTYIVYLBQBQQFY-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.98
Rot. Bonds4

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

3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea (PubChem CID 10294889) has the molecular formula C21H30F2N4O2 and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
PubChem CID10294889
Molecular FormulaC21H30F2N4O2
Molecular Weight408.49 g/mol
Exact Mass408.23
IUPAC Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H30F2N4O2/c1-3-20(28)27-10-6-18(7-11-27)25(2)21(29)24-17-4-8-26(9-5-17)19-13-15(22)12-16(23)14-19/h12-14,17-18H,3-11H2,1-2H3,(H,24,29)
InChIKeySTYIVYLBQBQQFY-UHFFFAOYSA-N
XLogP2.98
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea (CID 10294889) is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea is CCC(=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-propanoylpiperidin-4-yl)urea?
The InChIKey is STYIVYLBQBQQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O2/c1-3-20(28)27-10-6-18(7-11-27)25(2)21(29)24-17-4-8-26(9-5-17)19-13-15(22)12-16(23)14-19/h12-14,17-18H,3-11H2,1-2H3,(H,24,29).
What are the key properties of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea has a molecular weight of 408.49 g/mol, XLogP of 2.98, 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-propanoylpiperidin-4-yl)urea is sourced from PubChem (CID 10294889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).