(Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide

C19H29F3N2O3S — CID 89214930

IUPAC(Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide
SMILESC=C(/C=C\C(=C(C)C)C(F)(F)F)NC(=O)C/C=C\C(CC)NS(=O)(=O)C(C)C
InChIInChI=1S/C19H29F3N2O3S/c1-7-16(24-28(26,27)14(4)5)9-8-10-18(25)23-15(6)11-12-17(13(2)3)19(20,21)22/h8-9,11-12,14,16,24H,6-7,10H2,1-5H3,(H,23,25)/b9-8-,12-11-
InChIKeyDXILGTFNJWGLAT-MURFETPASA-N
MW422.51 g/mol
LogP4.12
Rot. Bonds10

About (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide

(Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide (PubChem CID 89214930) has the molecular formula C19H29F3N2O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide.

Molecular Properties

Compound Name(Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide
PubChem CID89214930
Molecular FormulaC19H29F3N2O3S
Molecular Weight422.51 g/mol
Exact Mass422.19
IUPAC Name(Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide
SMILESC=C(/C=C\C(=C(C)C)C(F)(F)F)NC(=O)C/C=C\C(CC)NS(=O)(=O)C(C)C
InChIInChI=1S/C19H29F3N2O3S/c1-7-16(24-28(26,27)14(4)5)9-8-10-18(25)23-15(6)11-12-17(13(2)3)19(20,21)22/h8-9,11-12,14,16,24H,6-7,10H2,1-5H3,(H,23,25)/b9-8-,12-11-
InChIKeyDXILGTFNJWGLAT-MURFETPASA-N
XLogP4.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide?
The IUPAC name of (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide (CID 89214930) is (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide.
What is the SMILES notation for (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide?
The canonical SMILES for (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide is C=C(/C=C\C(=C(C)C)C(F)(F)F)NC(=O)C/C=C\C(CC)NS(=O)(=O)C(C)C.
What is the InChIKey of (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide?
The InChIKey is DXILGTFNJWGLAT-MURFETPASA-N. The full InChI is InChI=1S/C19H29F3N2O3S/c1-7-16(24-28(26,27)14(4)5)9-8-10-18(25)23-15(6)11-12-17(13(2)3)19(20,21)22/h8-9,11-12,14,16,24H,6-7,10H2,1-5H3,(H,23,25)/b9-8-,12-11-.
What are the key properties of (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide?
(Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide has a molecular weight of 422.51 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide is sourced from PubChem (CID 89214930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).