N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide

C27H36F3N3O5S — CID 66702780

IUPACN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccccc1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H36F3N3O5S/c1-32(2)26(20-7-5-4-6-8-20)21-9-11-22(12-10-21)31-25(34)19-37-18-17-33(3)39(35,36)24-15-13-23(14-16-24)38-27(28,29)30/h4-8,13-16,21-22,26H,9-12,17-19H2,1-3H3,(H,31,34)
InChIKeyMETWCAFRKYZRPI-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.20
Rot. Bonds12

About N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide

N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide (PubChem CID 66702780) has the molecular formula C27H36F3N3O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
PubChem CID66702780
Molecular FormulaC27H36F3N3O5S
Molecular Weight571.66 g/mol
Exact Mass571.23
IUPAC NameN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccccc1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H36F3N3O5S/c1-32(2)26(20-7-5-4-6-8-20)21-9-11-22(12-10-21)31-25(34)19-37-18-17-33(3)39(35,36)24-15-13-23(14-16-24)38-27(28,29)30/h4-8,13-16,21-22,26H,9-12,17-19H2,1-3H3,(H,31,34)
InChIKeyMETWCAFRKYZRPI-UHFFFAOYSA-N
XLogP4.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The IUPAC name of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide (CID 66702780) is N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide.
What is the SMILES notation for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The canonical SMILES for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide is CN(C)C(c1ccccc1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The InChIKey is METWCAFRKYZRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O5S/c1-32(2)26(20-7-5-4-6-8-20)21-9-11-22(12-10-21)31-25(34)19-37-18-17-33(3)39(35,36)24-15-13-23(14-16-24)38-27(28,29)30/h4-8,13-16,21-22,26H,9-12,17-19H2,1-3H3,(H,31,34).
What are the key properties of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide has a molecular weight of 571.66 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66702780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).