(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C33H33F3N6O3 — CID 23655920

About (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 23655920) has the molecular formula C33H33F3N6O3 and a molecular weight of 618.66 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 23655920
• Molecular Formula: C33H33F3N6O3
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.26
• IUPAC Name: (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)[C@@H]1CCCN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H32N6O.C2HF3O2/c38-31(27-16-9-19-32-27)34-28(20-23-21-33-26-15-8-7-14-25(23)26)30-36-35-29(18-17-22-10-3-1-4-11-22)37(30)24-12-5-2-6-13-24;3-2(4,5)1(6)7/h1-8,10-15,21,27-28,32-33H,9,16-20H2,(H,34,38);(H,6,7)/t27-,28+;/m0./s1
• InChIKey: OMFHSBRPUCHMOT-DUZWKJOOSA-N
• XLogP: 5.32
• TPSA: 124.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 23655920) is (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)[C@@H]1CCCN1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OMFHSBRPUCHMOT-DUZWKJOOSA-N. The full InChI is InChI=1S/C31H32N6O.C2HF3O2/c38-31(27-16-9-19-32-27)34-28(20-23-21-33-26-15-8-7-14-25(23)26)30-36-35-29(18-17-22-10-3-1-4-11-22)37(30)24-12-5-2-6-13-24;3-2(4,5)1(6)7/h1-8,10-15,21,27-28,32-33H,9,16-20H2,(H,34,38);(H,6,7)/t27-,28+;/m0./s1.

What are the key properties of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23655920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).