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

C29H39ClF3N3O5S — CID 66703493

IUPACN-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H39ClF3N3O5S/c1-35(2)28(23-8-10-24(30)11-9-23)22-6-4-21(5-7-22)16-17-34-27(37)20-40-19-18-36(3)42(38,39)26-14-12-25(13-15-26)41-29(31,32)33/h8-15,21-22,28H,4-7,16-20H2,1-3H3,(H,34,37)
InChIKeyPXXWRYYZVHKKAV-UHFFFAOYSA-N
MW634.16 g/mol
LogP5.49
Rot. Bonds14

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

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide (PubChem CID 66703493) has the molecular formula C29H39ClF3N3O5S and a molecular weight of 634.16 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
PubChem CID66703493
Molecular FormulaC29H39ClF3N3O5S
Molecular Weight634.16 g/mol
Exact Mass633.23
IUPAC NameN-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H39ClF3N3O5S/c1-35(2)28(23-8-10-24(30)11-9-23)22-6-4-21(5-7-22)16-17-34-27(37)20-40-19-18-36(3)42(38,39)26-14-12-25(13-15-26)41-29(31,32)33/h8-15,21-22,28H,4-7,16-20H2,1-3H3,(H,34,37)
InChIKeyPXXWRYYZVHKKAV-UHFFFAOYSA-N
XLogP5.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.16
LogP ≤ 55.49
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-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The IUPAC name of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide (CID 66703493) is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide.
What is the SMILES notation for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The canonical SMILES for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide is CN(C)C(c1ccc(Cl)cc1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
The InChIKey is PXXWRYYZVHKKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClF3N3O5S/c1-35(2)28(23-8-10-24(30)11-9-23)22-6-4-21(5-7-22)16-17-34-27(37)20-40-19-18-36(3)42(38,39)26-14-12-25(13-15-26)41-29(31,32)33/h8-15,21-22,28H,4-7,16-20H2,1-3H3,(H,34,37).
What are the key properties of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide?
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide has a molecular weight of 634.16 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66703493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).