(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C27H29ClF3N9O6S — CID 118107707

About (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118107707) has the molecular formula C27H29ClF3N9O6S and a molecular weight of 700.10 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118107707
• Molecular Formula: C27H29ClF3N9O6S
• Molecular Weight: 700.10 g/mol
• Exact Mass: 699.16
• IUPAC Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: NS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28ClN9O4S.C2HF3O2/c26-19-7-8-22(35-17-28-30-31-35)18(14-19)6-9-24(36)34-16-21(32-10-12-33(13-11-32)40(27,38)39)15-23(34)25(37)29-20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-9,14,17,21,23H,10-13,15-16H2,(H,29,37)(H2,27,38,39);(H,6,7)/b9-6+;/t21-,23-;/m0./s1
• InChIKey: VJIHNEGVOQFCCK-ANWKJZBCSA-N
• XLogP: 1.39
• TPSA: 196.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.10
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118107707) is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is NS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VJIHNEGVOQFCCK-ANWKJZBCSA-N. The full InChI is InChI=1S/C25H28ClN9O4S.C2HF3O2/c26-19-7-8-22(35-17-28-30-31-35)18(14-19)6-9-24(36)34-16-21(32-10-12-33(13-11-32)40(27,38)39)15-23(34)25(37)29-20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-9,14,17,21,23H,10-13,15-16H2,(H,29,37)(H2,27,38,39);(H,6,7)/b9-6+;/t21-,23-;/m0./s1.

What are the key properties of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 700.10 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118107707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).