4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide

C21H17Cl2F4NO2S — CID 89309773

IUPAC4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide
SMILESCOc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H17Cl2F4NO2S/c1-30-18-6-11(2-4-14(18)20(29)28-13-9-31-10-13)3-5-15(21(25,26)27)12-7-16(22)19(24)17(23)8-12/h2-8,13,15H,9-10H2,1H3,(H,28,29)/b5-3+
InChIKeySXASBRKPWPAPFA-HWKANZROSA-N
MW494.34 g/mol
LogP6.35
Rot. Bonds6

About 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide (PubChem CID 89309773) has the molecular formula C21H17Cl2F4NO2S and a molecular weight of 494.34 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide
PubChem CID89309773
Molecular FormulaC21H17Cl2F4NO2S
Molecular Weight494.34 g/mol
Exact Mass493.03
IUPAC Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide
SMILESCOc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H17Cl2F4NO2S/c1-30-18-6-11(2-4-14(18)20(29)28-13-9-31-10-13)3-5-15(21(25,26)27)12-7-16(22)19(24)17(23)8-12/h2-8,13,15H,9-10H2,1H3,(H,28,29)/b5-3+
InChIKeySXASBRKPWPAPFA-HWKANZROSA-N
XLogP6.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide (CID 89309773) is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide is COc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide?
The InChIKey is SXASBRKPWPAPFA-HWKANZROSA-N. The full InChI is InChI=1S/C21H17Cl2F4NO2S/c1-30-18-6-11(2-4-14(18)20(29)28-13-9-31-10-13)3-5-15(21(25,26)27)12-7-16(22)19(24)17(23)8-12/h2-8,13,15H,9-10H2,1H3,(H,28,29)/b5-3+.
What are the key properties of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide?
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide has a molecular weight of 494.34 g/mol, XLogP of 6.35, 6 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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxy-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 89309773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).