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

C29H35F6N5O8 — CID 171925693

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

tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171925693) has the molecular formula C29H35F6N5O8 and a molecular weight of 695.61 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171925693
• Molecular Formula: C29H35F6N5O8
• Molecular Weight: 695.61 g/mol
• Exact Mass: 695.24
• IUPAC Name: tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-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(C)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N5O4.2C2HF3O2/c1-7-18-21(23(31)28-14-20-27-12-15(2)29-20)19(30-22(18)24(32)34-25(3,4)5)13-26-16-8-10-17(33-6)11-9-16;2*3-2(4,5)1(6)7/h8-12,26,30H,7,13-14H2,1-6H3,(H,27,29)(H,28,31);2*(H,6,7)
• InChIKey: NCWZSIHFZDSHLL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 195.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.61
LogP ≤ 5	5.38
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-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 171925693) is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-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(C)[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-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NCWZSIHFZDSHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4.2C2HF3O2/c1-7-18-21(23(31)28-14-20-27-12-15(2)29-20)19(30-22(18)24(32)34-25(3,4)5)13-26-16-8-10-17(33-6)11-9-16;2*3-2(4,5)1(6)7/h8-12,26,30H,7,13-14H2,1-6H3,(H,27,29)(H,28,31);2*(H,6,7).

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

tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 695.61 g/mol, XLogP of 5.38, 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-methyl-1H-imidazol-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171925693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).