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

C23H27F2N3O2 — CID 10158780

IUPAC3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2)CC1
InChIInChI=1S/C23H27F2N3O2/c1-15(2)22(29)28-10-8-21(9-11-28)27(3)23(30)26-20-6-4-16(5-7-20)17-12-18(24)14-19(25)13-17/h4-7,12-15,21H,8-11H2,1-3H3,(H,26,30)
InChIKeyMBURTKJXPRYUIM-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.74
Rot. Bonds4

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

3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea (PubChem CID 10158780) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
PubChem CID10158780
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2)CC1
InChIInChI=1S/C23H27F2N3O2/c1-15(2)22(29)28-10-8-21(9-11-28)27(3)23(30)26-20-6-4-16(5-7-20)17-12-18(24)14-19(25)13-17/h4-7,12-15,21H,8-11H2,1-3H3,(H,26,30)
InChIKeyMBURTKJXPRYUIM-UHFFFAOYSA-N
XLogP4.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782190
1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782233
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10136719
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
N-[4-[[4-(3,5-difluorophenyl)phenyl]carbamoyl-methylamino]cyclohexyl]acetamide
CID 20782503
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
CID 161280002
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782205
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782213
1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782225
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 20782354
4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
CID 158600699

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea (CID 10158780) is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea is CC(C)C(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The InChIKey is MBURTKJXPRYUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-15(2)22(29)28-10-8-21(9-11-28)27(3)23(30)26-20-6-4-16(5-7-20)17-12-18(24)14-19(25)13-17/h4-7,12-15,21H,8-11H2,1-3H3,(H,26,30).
What are the key properties of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea has a molecular weight of 415.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 10158780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).