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

C21H18Cl2F3NOS — CID 89309696

IUPAC4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H18Cl2F3NOS/c1-12-6-13(2-4-18(12)20(28)27-17-10-29-11-17)3-5-19(21(24,25)26)14-7-15(22)9-16(23)8-14/h2-9,17,19H,10-11H2,1H3,(H,27,28)/b5-3+
InChIKeyVXETYNRFBNIQJW-HWKANZROSA-N
MW460.35 g/mol
LogP6.51
Rot. Bonds5

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

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 89309696) has the molecular formula C21H18Cl2F3NOS and a molecular weight of 460.35 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID89309696
Molecular FormulaC21H18Cl2F3NOS
Molecular Weight460.35 g/mol
Exact Mass459.04
IUPAC Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H18Cl2F3NOS/c1-12-6-13(2-4-18(12)20(28)27-17-10-29-11-17)3-5-19(21(24,25)26)14-7-15(22)9-16(23)8-14/h2-9,17,19H,10-11H2,1H3,(H,27,28)/b5-3+
InChIKeyVXETYNRFBNIQJW-HWKANZROSA-N
XLogP6.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 56.51
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-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide (CID 89309696) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(/C=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-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is VXETYNRFBNIQJW-HWKANZROSA-N. The full InChI is InChI=1S/C21H18Cl2F3NOS/c1-12-6-13(2-4-18(12)20(28)27-17-10-29-11-17)3-5-19(21(24,25)26)14-7-15(22)9-16(23)8-14/h2-9,17,19H,10-11H2,1H3,(H,27,28)/b5-3+.
What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 460.35 g/mol, XLogP of 6.51, 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-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 89309696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).