4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide

C20H15Cl2F4NOS — CID 86675131

IUPAC4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide
SMILESO=C(NC1CSC1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C20H15Cl2F4NOS/c21-13-6-12(7-14(22)8-13)17(20(24,25)26)4-2-11-1-3-16(18(23)5-11)19(28)27-15-9-29-10-15/h1-8,15,17H,9-10H2,(H,27,28)/b4-2+
InChIKeyAXYWBMMVBNSNJX-DUXPYHPUSA-N
MW464.31 g/mol
LogP6.34
Rot. Bonds5

About 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide (PubChem CID 86675131) has the molecular formula C20H15Cl2F4NOS and a molecular weight of 464.31 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide
PubChem CID86675131
Molecular FormulaC20H15Cl2F4NOS
Molecular Weight464.31 g/mol
Exact Mass463.02
IUPAC Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide
SMILESO=C(NC1CSC1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C20H15Cl2F4NOS/c21-13-6-12(7-14(22)8-13)17(20(24,25)26)4-2-11-1-3-16(18(23)5-11)19(28)27-15-9-29-10-15/h1-8,15,17H,9-10H2,(H,27,28)/b4-2+
InChIKeyAXYWBMMVBNSNJX-DUXPYHPUSA-N
XLogP6.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide (CID 86675131) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide is O=C(NC1CSC1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F.
What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
The InChIKey is AXYWBMMVBNSNJX-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H15Cl2F4NOS/c21-13-6-12(7-14(22)8-13)17(20(24,25)26)4-2-11-1-3-16(18(23)5-11)19(28)27-15-9-29-10-15/h1-8,15,17H,9-10H2,(H,27,28)/b4-2+.
What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide has a molecular weight of 464.31 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 86675131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).