N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide

C29H40F2N4O4S2 — CID 142992251

IUPACN-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)NCC2CCN(CCC(c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C29H40F2N4O4S2/c1-21(36)33-27-3-5-28(6-4-27)40(37)32-20-22-7-12-34(13-8-22)14-11-29(24-17-25(30)19-26(31)18-24)23-9-15-35(16-10-23)41(2,38)39/h3-6,17-19,22-23,29,32H,7-16,20H2,1-2H3,(H,33,36)
InChIKeyXLACXEGOHQCRTD-UHFFFAOYSA-N
MW610.79 g/mol
LogP4.09
Rot. Bonds11

About N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide

N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide (PubChem CID 142992251) has the molecular formula C29H40F2N4O4S2 and a molecular weight of 610.79 g/mol. Its IUPAC name is N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide
PubChem CID142992251
Molecular FormulaC29H40F2N4O4S2
Molecular Weight610.79 g/mol
Exact Mass610.25
IUPAC NameN-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)NCC2CCN(CCC(c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C29H40F2N4O4S2/c1-21(36)33-27-3-5-28(6-4-27)40(37)32-20-22-7-12-34(13-8-22)14-11-29(24-17-25(30)19-26(31)18-24)23-9-15-35(16-10-23)41(2,38)39/h3-6,17-19,22-23,29,32H,7-16,20H2,1-2H3,(H,33,36)
InChIKeyXLACXEGOHQCRTD-UHFFFAOYSA-N
XLogP4.09
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.79
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide (CID 142992251) is N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)NCC2CCN(CCC(c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)cc1.
What is the InChIKey of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide?
The InChIKey is XLACXEGOHQCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N4O4S2/c1-21(36)33-27-3-5-28(6-4-27)40(37)32-20-22-7-12-34(13-8-22)14-11-29(24-17-25(30)19-26(31)18-24)23-9-15-35(16-10-23)41(2,38)39/h3-6,17-19,22-23,29,32H,7-16,20H2,1-2H3,(H,33,36).
What are the key properties of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide?
N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide has a molecular weight of 610.79 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide is sourced from PubChem (CID 142992251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).