3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide

C19H15Cl2F3N2O2 — CID 166896953

IUPAC3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide
SMILESC=C(NC(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15Cl2F3N2O2/c1-10(11(2)25-18(28)12-3-8-15(20)16(21)9-12)17(27)26-14-6-4-13(5-7-14)19(22,23)24/h3-10H,2H2,1H3,(H,25,28)(H,26,27)/t10-/m1/s1
InChIKeyAKYKOSARJOGFKW-SNVBAGLBSA-N
MW431.24 g/mol
LogP5.53
Rot. Bonds5

About 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide

3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide (PubChem CID 166896953) has the molecular formula C19H15Cl2F3N2O2 and a molecular weight of 431.24 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide
PubChem CID166896953
Molecular FormulaC19H15Cl2F3N2O2
Molecular Weight431.24 g/mol
Exact Mass430.05
IUPAC Name3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide
SMILESC=C(NC(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15Cl2F3N2O2/c1-10(11(2)25-18(28)12-3-8-15(20)16(21)9-12)17(27)26-14-6-4-13(5-7-14)19(22,23)24/h3-10H,2H2,1H3,(H,25,28)(H,26,27)/t10-/m1/s1
InChIKeyAKYKOSARJOGFKW-SNVBAGLBSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.24
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-[3-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198273
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-methylpropanoylamino)benzamide
CID 1214413
3-acetyl-4-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 147118620
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
4-bromo-3-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 81295641
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198299
3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide
CID 166896707

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide (CID 166896953) is 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide is C=C(NC(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide?
The InChIKey is AKYKOSARJOGFKW-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O2/c1-10(11(2)25-18(28)12-3-8-15(20)16(21)9-12)17(27)26-14-6-4-13(5-7-14)19(22,23)24/h3-10H,2H2,1H3,(H,25,28)(H,26,27)/t10-/m1/s1.
What are the key properties of 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide?
3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide has a molecular weight of 431.24 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide is sourced from PubChem (CID 166896953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).