N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

C38H44F3N3O3S — CID 139949130

IUPACN-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCCOc1cccc(SC)c1CCCC(=O)NCCCN1Cc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cc2C1
InChIInChI=1S/C38H44F3N3O3S/c1-3-47-34-12-7-13-35(48-2)33(34)11-6-14-36(45)42-21-8-22-44-24-27-17-20-30(23-28(27)25-44)43-37(46)32-10-5-4-9-31(32)26-15-18-29(19-16-26)38(39,40)41/h7,12-13,15-20,23H,3-6,8-11,14,21-22,24-25H2,1-2H3,(H,42,45)(H,43,46)
InChIKeyOQQNYGJDAYRTJR-UHFFFAOYSA-N
MW679.85 g/mol
LogP8.64
Rot. Bonds14

About N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (PubChem CID 139949130) has the molecular formula C38H44F3N3O3S and a molecular weight of 679.85 g/mol. Its IUPAC name is N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
PubChem CID139949130
Molecular FormulaC38H44F3N3O3S
Molecular Weight679.85 g/mol
Exact Mass679.31
IUPAC NameN-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCCOc1cccc(SC)c1CCCC(=O)NCCCN1Cc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cc2C1
InChIInChI=1S/C38H44F3N3O3S/c1-3-47-34-12-7-13-35(48-2)33(34)11-6-14-36(45)42-21-8-22-44-24-27-17-20-30(23-28(27)25-44)43-37(46)32-10-5-4-9-31(32)26-15-18-29(19-16-26)38(39,40)41/h7,12-13,15-20,23H,3-6,8-11,14,21-22,24-25H2,1-2H3,(H,42,45)(H,43,46)
InChIKeyOQQNYGJDAYRTJR-UHFFFAOYSA-N
XLogP8.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 58.64
H-Bond Donors ≤ 52
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 N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The IUPAC name of N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (CID 139949130) is N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.
What is the SMILES notation for N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The canonical SMILES for N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is CCOc1cccc(SC)c1CCCC(=O)NCCCN1Cc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cc2C1.
What is the InChIKey of N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The InChIKey is OQQNYGJDAYRTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N3O3S/c1-3-47-34-12-7-13-35(48-2)33(34)11-6-14-36(45)42-21-8-22-44-24-27-17-20-30(23-28(27)25-44)43-37(46)32-10-5-4-9-31(32)26-15-18-29(19-16-26)38(39,40)41/h7,12-13,15-20,23H,3-6,8-11,14,21-22,24-25H2,1-2H3,(H,42,45)(H,43,46).
What are the key properties of N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide has a molecular weight of 679.85 g/mol, XLogP of 8.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(2-ethoxy-6-methylsulfanylphenyl)butanoylamino]propyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 139949130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).