tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

C28H33F6N5O8 — CID 171925488

About tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171925488) has the molecular formula C28H33F6N5O8 and a molecular weight of 681.59 g/mol. Its IUPAC name is tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171925488
• Molecular Formula: C28H33F6N5O8
• Molecular Weight: 681.59 g/mol
• Exact Mass: 681.22
• IUPAC Name: tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCc1ncc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31N5O4.2C2HF3O2/c1-6-17-20(22(30)28-14-19-25-11-12-26-19)18(29-21(17)23(31)33-24(2,3)4)13-27-15-7-9-16(32-5)10-8-15;2*3-2(4,5)1(6)7/h7-12,27,29H,6,13-14H2,1-5H3,(H,25,26)(H,28,30);2*(H,6,7)
• InChIKey: AVWLDXURQFNOOC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 195.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 171925488) is tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCc1ncc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AVWLDXURQFNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4.2C2HF3O2/c1-6-17-20(22(30)28-14-19-25-11-12-26-19)18(29-21(17)23(31)33-24(2,3)4)13-27-15-7-9-16(32-5)10-8-15;2*3-2(4,5)1(6)7/h7-12,27,29H,6,13-14H2,1-5H3,(H,25,26)(H,28,30);2*(H,6,7).

What are the key properties of tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 681.59 g/mol, XLogP of 5.07, 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-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171925488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).