4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine

C23H32F2N4O2S — CID 141129085

IUPAC4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3ccnc3)CC2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H32F2N4O2S/c1-32(30,31)29-11-2-18(3-12-29)23(19-14-20(24)16-21(25)15-19)6-10-27-8-4-22(5-9-27)28-13-7-26-17-28/h7,13-18,22-23H,2-6,8-12H2,1H3/t23-/m1/s1
InChIKeyPUDMOQCEXVDOJX-HSZRJFAPSA-N
MW466.60 g/mol
LogP3.64
Rot. Bonds7

About 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine

4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine (PubChem CID 141129085) has the molecular formula C23H32F2N4O2S and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine
PubChem CID141129085
Molecular FormulaC23H32F2N4O2S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Name4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3ccnc3)CC2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H32F2N4O2S/c1-32(30,31)29-11-2-18(3-12-29)23(19-14-20(24)16-21(25)15-19)6-10-27-8-4-22(5-9-27)28-13-7-26-17-28/h7,13-18,22-23H,2-6,8-12H2,1H3/t23-/m1/s1
InChIKeyPUDMOQCEXVDOJX-HSZRJFAPSA-N
XLogP3.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine (CID 141129085) is 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3ccnc3)CC2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine?
The InChIKey is PUDMOQCEXVDOJX-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H32F2N4O2S/c1-32(30,31)29-11-2-18(3-12-29)23(19-14-20(24)16-21(25)15-19)6-10-27-8-4-22(5-9-27)28-13-7-26-17-28/h7,13-18,22-23H,2-6,8-12H2,1H3/t23-/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine?
4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine has a molecular weight of 466.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 141129085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).