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

C25H31F3N6O7 — CID 173240077

IUPACtert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCc1n[nH]c(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6O5.C2HF3O2/c1-6-15-18(20(30)25-12-17-27-22(32)29-28-17)16(26-19(15)21(31)34-23(2,3)4)11-24-13-7-9-14(33-5)10-8-13;3-2(4,5)1(6)7/h7-10,24,26H,6,11-12H2,1-5H3,(H,25,30)(H2,27,28,29,32);(H,6,7)
InChIKeyTZESEWPSZWYXSA-UHFFFAOYSA-N
MW584.55 g/mol
LogP3.13
Rot. Bonds9

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

tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 173240077) has the molecular formula C25H31F3N6O7 and a molecular weight of 584.55 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID173240077
Molecular FormulaC25H31F3N6O7
Molecular Weight584.55 g/mol
Exact Mass584.22
IUPAC Nametert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCc1n[nH]c(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6O5.C2HF3O2/c1-6-15-18(20(30)25-12-17-27-22(32)29-28-17)16(26-19(15)21(31)34-23(2,3)4)11-24-13-7-9-14(33-5)10-8-13;3-2(4,5)1(6)7/h7-10,24,26H,6,11-12H2,1-5H3,(H,25,30)(H2,27,28,29,32);(H,6,7)
InChIKeyTZESEWPSZWYXSA-UHFFFAOYSA-N
XLogP3.13
TPSA191.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (CID 173240077) is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCc1n[nH]c(=O)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is TZESEWPSZWYXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5.C2HF3O2/c1-6-15-18(20(30)25-12-17-27-22(32)29-28-17)16(26-19(15)21(31)34-23(2,3)4)11-24-13-7-9-14(33-5)10-8-13;3-2(4,5)1(6)7/h7-10,24,26H,6,11-12H2,1-5H3,(H,25,30)(H2,27,28,29,32);(H,6,7).
What are the key properties of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 584.55 g/mol, XLogP of 3.13, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173240077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).