N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide

C32H46FN3O5S — CID 66703515

IUPACN-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2COCC(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)cc1
InChIInChI=1S/C32H46FN3O5S/c1-35(2)32(26-11-13-27(33)14-12-26)25-9-7-24(8-10-25)19-20-34-31(37)23-41-22-28-6-4-5-21-36(28)42(38,39)30-17-15-29(40-3)16-18-30/h11-18,24-25,28,32H,4-10,19-23H2,1-3H3,(H,34,37)
InChIKeyPXWQJLAODFVVEP-UHFFFAOYSA-N
MW603.80 g/mol
LogP5.01
Rot. Bonds13

About N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide

N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide (PubChem CID 66703515) has the molecular formula C32H46FN3O5S and a molecular weight of 603.80 g/mol. Its IUPAC name is N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide.

Molecular Properties

Compound NameN-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
PubChem CID66703515
Molecular FormulaC32H46FN3O5S
Molecular Weight603.80 g/mol
Exact Mass603.31
IUPAC NameN-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2COCC(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)cc1
InChIInChI=1S/C32H46FN3O5S/c1-35(2)32(26-11-13-27(33)14-12-26)25-9-7-24(8-10-25)19-20-34-31(37)23-41-22-28-6-4-5-21-36(28)42(38,39)30-17-15-29(40-3)16-18-30/h11-18,24-25,28,32H,4-10,19-23H2,1-3H3,(H,34,37)
InChIKeyPXWQJLAODFVVEP-UHFFFAOYSA-N
XLogP5.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
CID 66703125
2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66702995
N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
CID 66703140
N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide
CID 66702747
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826832
1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280389
2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 26562300
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703212
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 42065162
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 42065163
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The IUPAC name of N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide (CID 66703515) is N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide.
What is the SMILES notation for N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The canonical SMILES for N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide is COc1ccc(S(=O)(=O)N2CCCCC2COCC(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)cc1.
What is the InChIKey of N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The InChIKey is PXWQJLAODFVVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FN3O5S/c1-35(2)32(26-11-13-27(33)14-12-26)25-9-7-24(8-10-25)19-20-34-31(37)23-41-22-28-6-4-5-21-36(28)42(38,39)30-17-15-29(40-3)16-18-30/h11-18,24-25,28,32H,4-10,19-23H2,1-3H3,(H,34,37).
What are the key properties of N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide has a molecular weight of 603.80 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide is sourced from PubChem (CID 66703515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).