(5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene

C22H28F3N3O5 — CID 142885828

IUPAC(5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene
SMILESC=C.CC/C=C(\C=C/CCC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)NC(C)=O
InChIInChI=1S/C20H24F3N3O5.C2H4/c1-4-7-14(24-13(2)27)8-5-6-11-19(3,29)18(28)25-15-9-10-17(26(30)31)16(12-15)20(21,22)23;1-2/h5,7-10,12,29H,4,6,11H2,1-3H3,(H,24,27)(H,25,28);1-2H2/b8-5-,14-7+;
InChIKeyADXBEFYRFXPOBS-HRAZISOHSA-N
MW471.48 g/mol
LogP4.87
Rot. Bonds9

About (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene

(5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene (PubChem CID 142885828) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene.

Molecular Properties

Compound Name(5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene
PubChem CID142885828
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Name(5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene
SMILESC=C.CC/C=C(\C=C/CCC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)NC(C)=O
InChIInChI=1S/C20H24F3N3O5.C2H4/c1-4-7-14(24-13(2)27)8-5-6-11-19(3,29)18(28)25-15-9-10-17(26(30)31)16(12-15)20(21,22)23;1-2/h5,7-10,12,29H,4,6,11H2,1-3H3,(H,24,27)(H,25,28);1-2H2/b8-5-,14-7+;
InChIKeyADXBEFYRFXPOBS-HRAZISOHSA-N
XLogP4.87
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 102197176
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3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
CID 58860949
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide
CID 91594581
3-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 66554956
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
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3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene?
The IUPAC name of (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene (CID 142885828) is (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene.
What is the SMILES notation for (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene?
The canonical SMILES for (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene is C=C.CC/C=C(\C=C/CCC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)NC(C)=O.
What is the InChIKey of (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene?
The InChIKey is ADXBEFYRFXPOBS-HRAZISOHSA-N. The full InChI is InChI=1S/C20H24F3N3O5.C2H4/c1-4-7-14(24-13(2)27)8-5-6-11-19(3,29)18(28)25-15-9-10-17(26(30)31)16(12-15)20(21,22)23;1-2/h5,7-10,12,29H,4,6,11H2,1-3H3,(H,24,27)(H,25,28);1-2H2/b8-5-,14-7+;.
What are the key properties of (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene?
(5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene has a molecular weight of 471.48 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-7-acetamido-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]deca-5,7-dienamide;ethene is sourced from PubChem (CID 142885828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).