1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea

C22H25F2N3O4S — CID 51134754

IUPAC1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
SMILESCC(C(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25F2N3O4S/c1-15(32(30,31)20-9-7-17(23)8-10-20)21(28)27-11-3-4-16(14-27)13-25-22(29)26-19-6-2-5-18(24)12-19/h2,5-10,12,15-16H,3-4,11,13-14H2,1H3,(H2,25,26,29)
InChIKeyJOBSWZQVUWMSNX-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.19
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea

1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea (PubChem CID 51134754) has the molecular formula C22H25F2N3O4S and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
PubChem CID51134754
Molecular FormulaC22H25F2N3O4S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
SMILESCC(C(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25F2N3O4S/c1-15(32(30,31)20-9-7-17(23)8-10-20)21(28)27-11-3-4-16(14-27)13-25-22(29)26-19-6-2-5-18(24)12-19/h2,5-10,12,15-16H,3-4,11,13-14H2,1H3,(H2,25,26,29)
InChIKeyJOBSWZQVUWMSNX-UHFFFAOYSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120988664
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
N-[3-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 56504192
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
1-(3-fluorophenyl)-3-[[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]methyl]urea
CID 56503675
1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea
CID 56502656
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea (CID 51134754) is 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea is CC(C(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea?
The InChIKey is JOBSWZQVUWMSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S/c1-15(32(30,31)20-9-7-17(23)8-10-20)21(28)27-11-3-4-16(14-27)13-25-22(29)26-19-6-2-5-18(24)12-19/h2,5-10,12,15-16H,3-4,11,13-14H2,1H3,(H2,25,26,29).
What are the key properties of 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea has a molecular weight of 465.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 51134754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).