N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide

C20H27F3N2O3S — CID 89215030

IUPACN-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C/C(CC)=C(\C=C/CNC(=O)C1=CCC(NS(=O)(=O)C(C)C)C=C1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O3S/c1-5-15(6-2)18(20(21,22)23)8-7-13-24-19(26)16-9-11-17(12-10-16)25-29(27,28)14(3)4/h5,7-11,14,17,25H,1,6,12-13H2,2-4H3,(H,24,26)/b8-7-,18-15-
InChIKeyYCPQUHKDNZYALL-WYWKQQJESA-N
MW432.51 g/mol
LogP3.70
Rot. Bonds9

About N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide

N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89215030) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
PubChem CID89215030
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC NameN-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C/C(CC)=C(\C=C/CNC(=O)C1=CCC(NS(=O)(=O)C(C)C)C=C1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O3S/c1-5-15(6-2)18(20(21,22)23)8-7-13-24-19(26)16-9-11-17(12-10-16)25-29(27,28)14(3)4/h5,7-11,14,17,25H,1,6,12-13H2,2-4H3,(H,24,26)/b8-7-,18-15-
InChIKeyYCPQUHKDNZYALL-WYWKQQJESA-N
XLogP3.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide (CID 89215030) is N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide is C=C/C(CC)=C(\C=C/CNC(=O)C1=CCC(NS(=O)(=O)C(C)C)C=C1)C(F)(F)F.
What is the InChIKey of N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is YCPQUHKDNZYALL-WYWKQQJESA-N. The full InChI is InChI=1S/C20H27F3N2O3S/c1-5-15(6-2)18(20(21,22)23)8-7-13-24-19(26)16-9-11-17(12-10-16)25-29(27,28)14(3)4/h5,7-11,14,17,25H,1,6,12-13H2,2-4H3,(H,24,26)/b8-7-,18-15-.
What are the key properties of N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89215030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).