2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

C30H34F3N7O7 — CID 143547875

IUPAC2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(OCC(=O)NC)c(OC)c2)c2nn(C(=C/C)/C(=C\C=C)OC)c(=O)[nH]2)cc1
InChIInChI=1S/C28H33N7O5.C2HF3O2/c1-6-8-21(38-4)20(7-2)35-28(37)33-27(34-35)25(32-19-12-9-17(10-13-19)26(29)30)18-11-14-22(23(15-18)39-5)40-16-24(36)31-3;3-2(4,5)1(6)7/h6-15,25,32H,1,16H2,2-5H3,(H3,29,30)(H,31,36)(H,33,34,37);(H,6,7)/b20-7+,21-8+;
InChIKeyAKSNNQRCVKDSPD-QVTJNOTLSA-N
MW661.64 g/mol
LogP3.40
Rot. Bonds13

About 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 143547875) has the molecular formula C30H34F3N7O7 and a molecular weight of 661.64 g/mol. Its IUPAC name is 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID143547875
Molecular FormulaC30H34F3N7O7
Molecular Weight661.64 g/mol
Exact Mass661.25
IUPAC Name2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(OCC(=O)NC)c(OC)c2)c2nn(C(=C/C)/C(=C\C=C)OC)c(=O)[nH]2)cc1
InChIInChI=1S/C28H33N7O5.C2HF3O2/c1-6-8-21(38-4)20(7-2)35-28(37)33-27(34-35)25(32-19-12-9-17(10-13-19)26(29)30)18-11-14-22(23(15-18)39-5)40-16-24(36)31-3;3-2(4,5)1(6)7/h6-15,25,32H,1,16H2,2-5H3,(H3,29,30)(H,31,36)(H,33,34,37);(H,6,7)/b20-7+,21-8+;
InChIKeyAKSNNQRCVKDSPD-QVTJNOTLSA-N
XLogP3.40
TPSA206.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate
CID 141265059
4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid
CID 143548113
acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide
CID 162208177
acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 162323856
4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 135982148
acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 143548045
acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide
CID 159263493
4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 143548017
4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 174639035
acetic acid;4-[[[3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 143548096
acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid
CID 143548161
4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 135982194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 143547875) is 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(OCC(=O)NC)c(OC)c2)c2nn(C(=C/C)/C(=C\C=C)OC)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is AKSNNQRCVKDSPD-QVTJNOTLSA-N. The full InChI is InChI=1S/C28H33N7O5.C2HF3O2/c1-6-8-21(38-4)20(7-2)35-28(37)33-27(34-35)25(32-19-12-9-17(10-13-19)26(29)30)18-11-14-22(23(15-18)39-5)40-16-24(36)31-3;3-2(4,5)1(6)7/h6-15,25,32H,1,16H2,2-5H3,(H3,29,30)(H,31,36)(H,33,34,37);(H,6,7)/b20-7+,21-8+;.
What are the key properties of 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 661.64 g/mol, XLogP of 3.40, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143547875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).