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

C28H37ClF3N3O5S — CID 66702913

IUPACN-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H37ClF3N3O5S/c1-34(2)27(22-8-10-23(29)11-9-22)21-6-4-20(5-7-21)18-33-26(36)19-39-17-16-35(3)41(37,38)25-14-12-24(13-15-25)40-28(30,31)32/h8-15,20-21,27H,4-7,16-19H2,1-3H3,(H,33,36)
InChIKeyHJSRSKYYQSLSJN-UHFFFAOYSA-N
MW620.13 g/mol
LogP5.10
Rot. Bonds13

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

N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide (PubChem CID 66702913) has the molecular formula C28H37ClF3N3O5S and a molecular weight of 620.13 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
PubChem CID66702913
Molecular FormulaC28H37ClF3N3O5S
Molecular Weight620.13 g/mol
Exact Mass619.21
IUPAC NameN-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H37ClF3N3O5S/c1-34(2)27(22-8-10-23(29)11-9-22)21-6-4-20(5-7-21)18-33-26(36)19-39-17-16-35(3)41(37,38)25-14-12-24(13-15-25)40-28(30,31)32/h8-15,20-21,27H,4-7,16-19H2,1-3H3,(H,33,36)
InChIKeyHJSRSKYYQSLSJN-UHFFFAOYSA-N
XLogP5.10
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 55.10
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-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide (CID 66702913) is N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide is CN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The InChIKey is HJSRSKYYQSLSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClF3N3O5S/c1-34(2)27(22-8-10-23(29)11-9-22)21-6-4-20(5-7-21)18-33-26(36)19-39-17-16-35(3)41(37,38)25-14-12-24(13-15-25)40-28(30,31)32/h8-15,20-21,27H,4-7,16-19H2,1-3H3,(H,33,36).
What are the key properties of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide has a molecular weight of 620.13 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66702913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).