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

C28H34F6N6O8 — CID 173239884

IUPACtert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCCC1=NC=N[NH2+]1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H32N6O4.2C2HF3O2/c1-6-17-20(22(31)25-12-11-19-27-14-28-30-19)18(29-21(17)23(32)34-24(2,3)4)13-26-15-7-9-16(33-5)10-8-15;2*3-2(4,5)1(6)7/h7-10,14,26,29H,6,11-13H2,1-5H3,(H,25,31)(H,27,28,30);2*(H,6,7)
InChIKeyGNYKWDCQTNXCDD-UHFFFAOYSA-N
MW696.60 g/mol
LogP2.12
Rot. Bonds10

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

tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 173239884) has the molecular formula C28H34F6N6O8 and a molecular weight of 696.60 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID173239884
Molecular FormulaC28H34F6N6O8
Molecular Weight696.60 g/mol
Exact Mass696.23
IUPAC Nametert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCCC1=NC=N[NH2+]1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H32N6O4.2C2HF3O2/c1-6-17-20(22(31)25-12-11-19-27-14-28-30-19)18(29-21(17)23(32)34-24(2,3)4)13-26-15-7-9-16(33-5)10-8-15;2*3-2(4,5)1(6)7/h7-10,14,26,29H,6,11-13H2,1-5H3,(H,25,31)(H,27,28,30);2*(H,6,7)
InChIKeyGNYKWDCQTNXCDD-UHFFFAOYSA-N
XLogP2.12
TPSA211.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.60
LogP ≤ 52.12
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 tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 173239884) is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCCC1=NC=N[NH2+]1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is GNYKWDCQTNXCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4.2C2HF3O2/c1-6-17-20(22(31)25-12-11-19-27-14-28-30-19)18(29-21(17)23(32)34-24(2,3)4)13-26-15-7-9-16(33-5)10-8-15;2*3-2(4,5)1(6)7/h7-10,14,26,29H,6,11-13H2,1-5H3,(H,25,31)(H,27,28,30);2*(H,6,7).
What are the key properties of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 696.60 g/mol, XLogP of 2.12, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[2-(1H-1,2,4-triazol-1-ium-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173239884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).