3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one

C23H32F2N4O3S — CID 11547520

IUPAC3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one
SMILESCS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3cc[nH]c3=O)CC2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H32F2N4O3S/c1-33(31,32)28-11-2-17(3-12-28)22(18-14-19(24)16-20(25)15-18)6-10-27-8-4-21(5-9-27)29-13-7-26-23(29)30/h7,13-17,21-22H,2-6,8-12H2,1H3,(H,26,30)/t22-/m1/s1
InChIKeyODUAEOVILDHGOF-JOCHJYFZSA-N
MW482.60 g/mol
LogP2.94
Rot. Bonds7

About 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one

3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one (PubChem CID 11547520) has the molecular formula C23H32F2N4O3S and a molecular weight of 482.60 g/mol. Its IUPAC name is 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one
PubChem CID11547520
Molecular FormulaC23H32F2N4O3S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Name3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one
SMILESCS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3cc[nH]c3=O)CC2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H32F2N4O3S/c1-33(31,32)28-11-2-17(3-12-28)22(18-14-19(24)16-20(25)15-18)6-10-27-8-4-21(5-9-27)29-13-7-26-23(29)30/h7,13-17,21-22H,2-6,8-12H2,1H3,(H,26,30)/t22-/m1/s1
InChIKeyODUAEOVILDHGOF-JOCHJYFZSA-N
XLogP2.94
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
CID 10203845
1-Methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenylcyclohexyl)urea
CID 10111188
3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10159722
N-[2-(2-fluorophenyl)ethyl]-4-(methanesulfonamido)piperidine-1-carboxamide
CID 53505692
N-[2-(2,4-difluorophenyl)ethyl]-4-[methyl(methylsulfonyl)amino]piperidine-1-carboxamide
CID 75463580
1-[2-(3-Fluorophenyl)ethyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 25645425
N-[2-(4-fluorophenyl)ethyl]-4-(methanesulfonamido)piperidine-1-carboxamide
CID 45807629
1-[2,2-Difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
CID 132972715
N-[3-(2-fluorophenyl)cyclopentyl]-3-(methylsulfamoylmethyl)piperidine-1-carboxamide
CID 132972784
3-[4-(3,5-Difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10114357
3-[4-(3-Fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10202657
3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
CID 10276161

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one?
The IUPAC name of 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one (CID 11547520) is 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one?
The canonical SMILES for 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one is CS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3cc[nH]c3=O)CC2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one?
The InChIKey is ODUAEOVILDHGOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H32F2N4O3S/c1-33(31,32)28-11-2-17(3-12-28)22(18-14-19(24)16-20(25)15-18)6-10-27-8-4-21(5-9-27)29-13-7-26-23(29)30/h7,13-17,21-22H,2-6,8-12H2,1H3,(H,26,30)/t22-/m1/s1.
What are the key properties of 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one?
3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one has a molecular weight of 482.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1H-imidazol-2-one is sourced from PubChem (CID 11547520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).