2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C20H14Cl4F3NOS — CID 89309699

IUPAC2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CSC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H14Cl4F3NOS/c21-15-5-10(1-3-13(15)19(29)28-12-8-30-9-12)2-4-14(20(25,26)27)11-6-16(22)18(24)17(23)7-11/h1-7,12,14H,8-9H2,(H,28,29)/b4-2+
InChIKeyUVKOZNWNDXTPTF-DUXPYHPUSA-N
MW515.21 g/mol
LogP7.50
Rot. Bonds5

About 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 89309699) has the molecular formula C20H14Cl4F3NOS and a molecular weight of 515.21 g/mol. Its IUPAC name is 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID89309699
Molecular FormulaC20H14Cl4F3NOS
Molecular Weight515.21 g/mol
Exact Mass512.95
IUPAC Name2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CSC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H14Cl4F3NOS/c21-15-5-10(1-3-13(15)19(29)28-12-8-30-9-12)2-4-14(20(25,26)27)11-6-16(22)18(24)17(23)7-11/h1-7,12,14H,8-9H2,(H,28,29)/b4-2+
InChIKeyUVKOZNWNDXTPTF-DUXPYHPUSA-N
XLogP7.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.21
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 89309699) is 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1CSC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is UVKOZNWNDXTPTF-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H14Cl4F3NOS/c21-15-5-10(1-3-13(15)19(29)28-12-8-30-9-12)2-4-14(20(25,26)27)11-6-16(22)18(24)17(23)7-11/h1-7,12,14H,8-9H2,(H,28,29)/b4-2+.
What are the key properties of 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 515.21 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(thietan-3-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 89309699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).