4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide

C21H16Cl2F3NO2S — CID 67382514

IUPAC4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H16Cl2F3NO2S/c1-11-4-12(2-3-17(11)20(29)27-16-9-30-10-16)19(28)8-18(21(24,25)26)13-5-14(22)7-15(23)6-13/h2-8,16H,9-10H2,1H3,(H,27,29)/b18-8+
InChIKeyOFSRCGMRYJYDFF-QGMBQPNBSA-N
MW474.33 g/mol
LogP5.98
Rot. Bonds5

About 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 67382514) has the molecular formula C21H16Cl2F3NO2S and a molecular weight of 474.33 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID67382514
Molecular FormulaC21H16Cl2F3NO2S
Molecular Weight474.33 g/mol
Exact Mass473.02
IUPAC Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H16Cl2F3NO2S/c1-11-4-12(2-3-17(11)20(29)27-16-9-30-10-16)19(28)8-18(21(24,25)26)13-5-14(22)7-15(23)6-13/h2-8,16H,9-10H2,1H3,(H,27,29)/b18-8+
InChIKeyOFSRCGMRYJYDFF-QGMBQPNBSA-N
XLogP5.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide (CID 67382514) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is OFSRCGMRYJYDFF-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO2S/c1-11-4-12(2-3-17(11)20(29)27-16-9-30-10-16)19(28)8-18(21(24,25)26)13-5-14(22)7-15(23)6-13/h2-8,16H,9-10H2,1H3,(H,27,29)/b18-8+.
What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 474.33 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 67382514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).