propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate

C28H38F3N3O5S — CID 166751738

IUPACpropyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate
SMILESC=C/C(=C\C(=C/C)OC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)N1CCN(C(=O)OCCC)CC1
InChIInChI=1S/C28H38F3N3O5S/c1-4-19-38-27(35)34-17-15-33(16-18-34)23(5-2)20-24(6-3)39-25-11-7-21(8-12-25)32-22-9-13-26(14-10-22)40(36,37)28(29,30)31/h5-6,9-10,13-14,20-21,25,32H,2,4,7-8,11-12,15-19H2,1,3H3/b23-20+,24-6+
InChIKeyYEXCQMBPXICMLQ-RJFKDZDOSA-N
MW585.69 g/mol
LogP5.86
Rot. Bonds10

About propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate

propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate (PubChem CID 166751738) has the molecular formula C28H38F3N3O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate
PubChem CID166751738
Molecular FormulaC28H38F3N3O5S
Molecular Weight585.69 g/mol
Exact Mass585.25
IUPAC Namepropyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate
SMILESC=C/C(=C\C(=C/C)OC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)N1CCN(C(=O)OCCC)CC1
InChIInChI=1S/C28H38F3N3O5S/c1-4-19-38-27(35)34-17-15-33(16-18-34)23(5-2)20-24(6-3)39-25-11-7-21(8-12-25)32-22-9-13-26(14-10-22)40(36,37)28(29,30)31/h5-6,9-10,13-14,20-21,25,32H,2,4,7-8,11-12,15-19H2,1,3H3/b23-20+,24-6+
InChIKeyYEXCQMBPXICMLQ-RJFKDZDOSA-N
XLogP5.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate (CID 166751738) is propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate is C=C/C(=C\C(=C/C)OC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)N1CCN(C(=O)OCCC)CC1.
What is the InChIKey of propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate?
The InChIKey is YEXCQMBPXICMLQ-RJFKDZDOSA-N. The full InChI is InChI=1S/C28H38F3N3O5S/c1-4-19-38-27(35)34-17-15-33(16-18-34)23(5-2)20-24(6-3)39-25-11-7-21(8-12-25)32-22-9-13-26(14-10-22)40(36,37)28(29,30)31/h5-6,9-10,13-14,20-21,25,32H,2,4,7-8,11-12,15-19H2,1,3H3/b23-20+,24-6+.
What are the key properties of propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate?
propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate has a molecular weight of 585.69 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166751738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).