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

C21H18ClF4NOS — CID 134222203

IUPAC4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(C(=O)NC3CSC3)c(F)c2)C(F)(F)F)c1
InChIInChI=1S/C21H18ClF4NOS/c1-12-6-14(9-15(22)7-12)18(21(24,25)26)5-3-13-2-4-17(19(23)8-13)20(28)27-16-10-29-11-16/h2-9,16,18H,10-11H2,1H3,(H,27,28)/b5-3+
InChIKeyXRTJKUASLKFEQW-HWKANZROSA-N
MW443.89 g/mol
LogP5.99
Rot. Bonds5

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

4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide (PubChem CID 134222203) has the molecular formula C21H18ClF4NOS and a molecular weight of 443.89 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide
PubChem CID134222203
Molecular FormulaC21H18ClF4NOS
Molecular Weight443.89 g/mol
Exact Mass443.07
IUPAC Name4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(C(=O)NC3CSC3)c(F)c2)C(F)(F)F)c1
InChIInChI=1S/C21H18ClF4NOS/c1-12-6-14(9-15(22)7-12)18(21(24,25)26)5-3-13-2-4-17(19(23)8-13)20(28)27-16-10-29-11-16/h2-9,16,18H,10-11H2,1H3,(H,27,28)/b5-3+
InChIKeyXRTJKUASLKFEQW-HWKANZROSA-N
XLogP5.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.99
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-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide (CID 134222203) is 4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide is Cc1cc(Cl)cc(C(/C=C/c2ccc(C(=O)NC3CSC3)c(F)c2)C(F)(F)F)c1.
What is the InChIKey of 4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
The InChIKey is XRTJKUASLKFEQW-HWKANZROSA-N. The full InChI is InChI=1S/C21H18ClF4NOS/c1-12-6-14(9-15(22)7-12)18(21(24,25)26)5-3-13-2-4-17(19(23)8-13)20(28)27-16-10-29-11-16/h2-9,16,18H,10-11H2,1H3,(H,27,28)/b5-3+.
What are the key properties of 4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide?
4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide has a molecular weight of 443.89 g/mol, XLogP of 5.99, 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-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 134222203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).