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

C24H34F2N4O3S — CID 11496942

IUPAC3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one
SMILESCc1cn(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)c(=O)[nH]1
InChIInChI=1S/C24H34F2N4O3S/c1-17-16-30(24(31)27-17)22-5-8-28(9-6-22)10-7-23(19-13-20(25)15-21(26)14-19)18-3-11-29(12-4-18)34(2,32)33/h13-16,18,22-23H,3-12H2,1-2H3,(H,27,31)/t23-/m1/s1
InChIKeyWAEIZZKTWJEMMG-HSZRJFAPSA-N
MW496.62 g/mol
LogP3.25
Rot. Bonds7

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

3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one (PubChem CID 11496942) has the molecular formula C24H34F2N4O3S and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one
PubChem CID11496942
Molecular FormulaC24H34F2N4O3S
Molecular Weight496.62 g/mol
Exact Mass496.23
IUPAC Name3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one
SMILESCc1cn(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)c(=O)[nH]1
InChIInChI=1S/C24H34F2N4O3S/c1-17-16-30(24(31)27-17)22-5-8-28(9-6-22)10-7-23(19-13-20(25)15-21(26)14-19)18-3-11-29(12-4-18)34(2,32)33/h13-16,18,22-23H,3-12H2,1-2H3,(H,27,31)/t23-/m1/s1
InChIKeyWAEIZZKTWJEMMG-HSZRJFAPSA-N
XLogP3.25
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-5-methyl-1H-imidazol-2-one?
The IUPAC name of 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one (CID 11496942) is 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-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]-5-methyl-1H-imidazol-2-one?
The canonical SMILES for 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one is Cc1cn(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)c(=O)[nH]1.
What is the InChIKey of 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one?
The InChIKey is WAEIZZKTWJEMMG-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H34F2N4O3S/c1-17-16-30(24(31)27-17)22-5-8-28(9-6-22)10-7-23(19-13-20(25)15-21(26)14-19)18-3-11-29(12-4-18)34(2,32)33/h13-16,18,22-23H,3-12H2,1-2H3,(H,27,31)/t23-/m1/s1.
What are the key properties of 3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one?
3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one has a molecular weight of 496.62 g/mol, XLogP of 3.25, 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]-5-methyl-1H-imidazol-2-one is sourced from PubChem (CID 11496942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).