4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

C23H27Cl2FN2O4S — CID 126715177

IUPAC4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC1CCN(C(C)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H27Cl2FN2O4S/c1-14-8-20(23(29)27-33(3,30)31)21(26)12-22(14)32-13-16-4-6-28(7-5-16)15(2)17-9-18(24)11-19(25)10-17/h8-12,15-16H,4-7,13H2,1-3H3,(H,27,29)
InChIKeyIRFMFQQIANLALO-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.98
Rot. Bonds7

About 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (PubChem CID 126715177) has the molecular formula C23H27Cl2FN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
PubChem CID126715177
Molecular FormulaC23H27Cl2FN2O4S
Molecular Weight517.45 g/mol
Exact Mass516.11
IUPAC Name4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC1CCN(C(C)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H27Cl2FN2O4S/c1-14-8-20(23(29)27-33(3,30)31)21(26)12-22(14)32-13-16-4-6-28(7-5-16)15(2)17-9-18(24)11-19(25)10-17/h8-12,15-16H,4-7,13H2,1-3H3,(H,27,29)
InChIKeyIRFMFQQIANLALO-UHFFFAOYSA-N
XLogP4.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (CID 126715177) is 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC1CCN(C(C)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The InChIKey is IRFMFQQIANLALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O4S/c1-14-8-20(23(29)27-33(3,30)31)21(26)12-22(14)32-13-16-4-6-28(7-5-16)15(2)17-9-18(24)11-19(25)10-17/h8-12,15-16H,4-7,13H2,1-3H3,(H,27,29).
What are the key properties of 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide has a molecular weight of 517.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 126715177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).