(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide

C20H26F3NO2S — CID 130425083

IUPAC(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide
SMILESC=C(CS/C(C)=C/C(C)C(=O)Nc1cc(F)c(F)c(F)c1)CC(C)COC
InChIInChI=1S/C20H26F3NO2S/c1-12(10-26-5)6-13(2)11-27-15(4)7-14(3)20(25)24-16-8-17(21)19(23)18(22)9-16/h7-9,12,14H,2,6,10-11H2,1,3-5H3,(H,24,25)/b15-7+
InChIKeySVUBAECRVWEELH-VIZOYTHASA-N
MW401.49 g/mol
LogP5.54
Rot. Bonds10

About (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide

(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide (PubChem CID 130425083) has the molecular formula C20H26F3NO2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide.

Molecular Properties

Compound Name(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide
PubChem CID130425083
Molecular FormulaC20H26F3NO2S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide
SMILESC=C(CS/C(C)=C/C(C)C(=O)Nc1cc(F)c(F)c(F)c1)CC(C)COC
InChIInChI=1S/C20H26F3NO2S/c1-12(10-26-5)6-13(2)11-27-15(4)7-14(3)20(25)24-16-8-17(21)19(23)18(22)9-16/h7-9,12,14H,2,6,10-11H2,1,3-5H3,(H,24,25)/b15-7+
InChIKeySVUBAECRVWEELH-VIZOYTHASA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide?
The IUPAC name of (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide (CID 130425083) is (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide.
What is the SMILES notation for (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide?
The canonical SMILES for (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide is C=C(CS/C(C)=C/C(C)C(=O)Nc1cc(F)c(F)c(F)c1)CC(C)COC.
What is the InChIKey of (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide?
The InChIKey is SVUBAECRVWEELH-VIZOYTHASA-N. The full InChI is InChI=1S/C20H26F3NO2S/c1-12(10-26-5)6-13(2)11-27-15(4)7-14(3)20(25)24-16-8-17(21)19(23)18(22)9-16/h7-9,12,14H,2,6,10-11H2,1,3-5H3,(H,24,25)/b15-7+.
What are the key properties of (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide?
(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide has a molecular weight of 401.49 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide is sourced from PubChem (CID 130425083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).