(3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate

C29H36F3N5O4 — CID 87331697

About (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate

(3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87331697) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 87331697
• Molecular Formula: C29H36F3N5O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.27
• IUPAC Name: (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC[NH+](C)C1)c1nc(-c2ccc3ccccc3c2)n[nH]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H35N5O2.C2HF3O2/c1-3-23(33)11-5-4-6-12-24(28-27(34)22-15-16-32(2)18-22)26-29-25(30-31-26)21-14-13-19-9-7-8-10-20(19)17-21;3-2(4,5)1(6)7/h7-10,13-14,17,22,24H,3-6,11-12,15-16,18H2,1-2H3,(H,28,34)(H,29,30,31);(H,6,7)/t22-,24-;/m0./s1
• InChIKey: BIBOGFVOXYZIDT-XYOGLKKJSA-N
• XLogP: 2.55
• TPSA: 132.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 87331697) is (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC[NH+](C)C1)c1nc(-c2ccc3ccccc3c2)n[nH]1.O=C([O-])C(F)(F)F.

What is the InChIKey of (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is BIBOGFVOXYZIDT-XYOGLKKJSA-N. The full InChI is InChI=1S/C27H35N5O2.C2HF3O2/c1-3-23(33)11-5-4-6-12-24(28-27(34)22-15-16-32(2)18-22)26-29-25(30-31-26)21-14-13-19-9-7-8-10-20(19)17-21;3-2(4,5)1(6)7/h7-10,13-14,17,22,24H,3-6,11-12,15-16,18H2,1-2H3,(H,28,34)(H,29,30,31);(H,6,7)/t22-,24-;/m0./s1.

What are the key properties of (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?

(3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 575.63 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).