2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide

C32H42Cl2F3N3O4S — CID 66702827

IUPAC2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
SMILESCN(CCOCC(=O)NC1CCC(C(CCc2ccccc2)N2CCCCC2)CC1)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H42Cl2F3N3O4S/c1-39(45(42,43)31-27(33)20-25(21-28(31)34)32(35,36)37)18-19-44-22-30(41)38-26-13-11-24(12-14-26)29(40-16-6-3-7-17-40)15-10-23-8-4-2-5-9-23/h2,4-5,8-9,20-21,24,26,29H,3,6-7,10-19,22H2,1H3,(H,38,41)
InChIKeyOMRKAICIJAMZQD-UHFFFAOYSA-N
MW692.67 g/mol
LogP6.81
Rot. Bonds13

About 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide

2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide (PubChem CID 66702827) has the molecular formula C32H42Cl2F3N3O4S and a molecular weight of 692.67 g/mol. Its IUPAC name is 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
PubChem CID66702827
Molecular FormulaC32H42Cl2F3N3O4S
Molecular Weight692.67 g/mol
Exact Mass691.22
IUPAC Name2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
SMILESCN(CCOCC(=O)NC1CCC(C(CCc2ccccc2)N2CCCCC2)CC1)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H42Cl2F3N3O4S/c1-39(45(42,43)31-27(33)20-25(21-28(31)34)32(35,36)37)18-19-44-22-30(41)38-26-13-11-24(12-14-26)29(40-16-6-3-7-17-40)15-10-23-8-4-2-5-9-23/h2,4-5,8-9,20-21,24,26,29H,3,6-7,10-19,22H2,1H3,(H,38,41)
InChIKeyOMRKAICIJAMZQD-UHFFFAOYSA-N
XLogP6.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
The IUPAC name of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide (CID 66702827) is 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide is CN(CCOCC(=O)NC1CCC(C(CCc2ccccc2)N2CCCCC2)CC1)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
The InChIKey is OMRKAICIJAMZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl2F3N3O4S/c1-39(45(42,43)31-27(33)20-25(21-28(31)34)32(35,36)37)18-19-44-22-30(41)38-26-13-11-24(12-14-26)29(40-16-6-3-7-17-40)15-10-23-8-4-2-5-9-23/h2,4-5,8-9,20-21,24,26,29H,3,6-7,10-19,22H2,1H3,(H,38,41).
What are the key properties of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide has a molecular weight of 692.67 g/mol, XLogP of 6.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide is sourced from PubChem (CID 66702827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).