ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C25H28F6N6O8 — CID 173240177

IUPACethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCC2=NC=N[NH2+]2)c1CC.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H26N6O4.2C2HF3O2/c1-4-15-18(21(29)31-5-2)16(10-22-13-6-8-14(30-3)9-7-13)26-19(15)20(28)23-11-17-24-12-25-27-17;2*3-2(4,5)1(6)7/h6-9,12,22,26H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25,27);2*(H,6,7)
InChIKeyCVYLJXXBFGYZSF-UHFFFAOYSA-N
MW654.52 g/mol
LogP0.95
Rot. Bonds10

About ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 173240177) has the molecular formula C25H28F6N6O8 and a molecular weight of 654.52 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID173240177
Molecular FormulaC25H28F6N6O8
Molecular Weight654.52 g/mol
Exact Mass654.19
IUPAC Nameethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCC2=NC=N[NH2+]2)c1CC.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H26N6O4.2C2HF3O2/c1-4-15-18(21(29)31-5-2)16(10-22-13-6-8-14(30-3)9-7-13)26-19(15)20(28)23-11-17-24-12-25-27-17;2*3-2(4,5)1(6)7/h6-9,12,22,26H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25,27);2*(H,6,7)
InChIKeyCVYLJXXBFGYZSF-UHFFFAOYSA-N
XLogP0.95
TPSA211.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.52
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 173240177) is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCC2=NC=N[NH2+]2)c1CC.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is CVYLJXXBFGYZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4.2C2HF3O2/c1-4-15-18(21(29)31-5-2)16(10-22-13-6-8-14(30-3)9-7-13)26-19(15)20(28)23-11-17-24-12-25-27-17;2*3-2(4,5)1(6)7/h6-9,12,22,26H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25,27);2*(H,6,7).
What are the key properties of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 654.52 g/mol, XLogP of 0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-1-ium-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173240177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).