prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C30H31F3N4O4S — CID 44525134

About prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 44525134) has the molecular formula C30H31F3N4O4S and a molecular weight of 600.66 g/mol. Its IUPAC name is prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 44525134
• Molecular Formula: C30H31F3N4O4S
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.20
• IUPAC Name: prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: C=CCOC(=O)N1CCC(CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N4O2S.C2HF3O2/c1-3-14-34-28(33)32-13-12-21(18-32)17-29-16-20-7-5-8-22(15-20)24-10-11-25(35-24)27-30-23-9-4-6-19(2)26(23)31-27;3-2(4,5)1(6)7/h3-11,15,21,29H,1,12-14,16-18H2,2H3,(H,30,31);(H,6,7)
• InChIKey: QZNDULHZHSUUPD-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 44525134) is prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is C=CCOC(=O)N1CCC(CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is QZNDULHZHSUUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S.C2HF3O2/c1-3-14-34-28(33)32-13-12-21(18-32)17-29-16-20-7-5-8-22(15-20)24-10-11-25(35-24)27-30-23-9-4-6-19(2)26(23)31-27;3-2(4,5)1(6)7/h3-11,15,21,29H,1,12-14,16-18H2,2H3,(H,30,31);(H,6,7).

What are the key properties of prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 600.66 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).