N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide

About N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide

N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide (PubChem CID 87116090) has the molecular formula C36H54FN3O5S and a molecular weight of 659.91 g/mol. Its IUPAC name is N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide.

Molecular Properties

Compound Name	N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide
PubChem CID	87116090
Molecular Formula	C36H54FN3O5S
Molecular Weight	659.91 g/mol
Exact Mass	659.38
IUPAC Name	N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide
SMILES	COc1cc(C)c(S(=O)(=O)N2CCC(CCOCC(=O)NCCC3CCC(C(c4cccc(F)c4)N(C)C)CC3)CC2)c(C)c1C
InChI	InChI=1S/C36H54FN3O5S/c1-25-22-33(44-6)26(2)27(3)36(25)46(42,43)40-19-15-29(16-20-40)17-21-45-24-34(41)38-18-14-28-10-12-30(13-11-28)35(39(4)5)31-8-7-9-32(37)23-31/h7-9,22-23,28-30,35H,10-21,24H2,1-6H3,(H,38,41)
InChIKey	JPIGQKRCZULCIS-UHFFFAOYSA-N
XLogP	6.18
TPSA	88.18 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide?

The IUPAC name of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide (CID 87116090) is N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide.

What is the SMILES notation for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide?

The canonical SMILES for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide is COc1cc(C)c(S(=O)(=O)N2CCC(CCOCC(=O)NCCC3CCC(C(c4cccc(F)c4)N(C)C)CC3)CC2)c(C)c1C.

What is the InChIKey of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide?

The InChIKey is JPIGQKRCZULCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54FN3O5S/c1-25-22-33(44-6)26(2)27(3)36(25)46(42,43)40-19-15-29(16-20-40)17-21-45-24-34(41)38-18-14-28-10-12-30(13-11-28)35(39(4)5)31-8-7-9-32(37)23-31/h7-9,22-23,28-30,35H,10-21,24H2,1-6H3,(H,38,41).

What are the key properties of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide?

N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide has a molecular weight of 659.91 g/mol, XLogP of 6.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide is sourced from PubChem (CID 87116090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).