2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate

C29H40F4N4O7 — CID 10794091

About 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate

2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate (PubChem CID 10794091) has the molecular formula C29H40F4N4O7 and a molecular weight of 632.65 g/mol. Its IUPAC name is 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate
• PubChem CID: 10794091
• Molecular Formula: C29H40F4N4O7
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.28
• IUPAC Name: 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate
• SMILES: CCC(NC(=O)c1ccc(C(N)=[N+]2CCC(O)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H39FN4O5.C2HF3O2/c1-4-22(27(2,3)26(37)32-11-7-17(8-12-32)15-23(34)35)30-25(36)20-6-5-18(16-21(20)28)24(29)31-13-9-19(33)10-14-31;3-2(4,5)1(6)7/h5-6,16-17,19,22,29,33H,4,7-15H2,1-3H3,(H2,30,34,35,36);(H,6,7)
• InChIKey: DTWYAJSJQGYGRT-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 176.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate?

The IUPAC name of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate (CID 10794091) is 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate is CCC(NC(=O)c1ccc(C(N)=[N+]2CCC(O)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate?

The InChIKey is DTWYAJSJQGYGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O5.C2HF3O2/c1-4-22(27(2,3)26(37)32-11-7-17(8-12-32)15-23(34)35)30-25(36)20-6-5-18(16-21(20)28)24(29)31-13-9-19(33)10-14-31;3-2(4,5)1(6)7/h5-6,16-17,19,22,29,33H,4,7-15H2,1-3H3,(H2,30,34,35,36);(H,6,7).

What are the key properties of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate?

2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate has a molecular weight of 632.65 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 10794091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).