(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid

C25H21F7N2O7 — CID 138480529

About (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid

(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 138480529) has the molecular formula C25H21F7N2O7 and a molecular weight of 594.44 g/mol. Its IUPAC name is (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid
• PubChem CID: 138480529
• Molecular Formula: C25H21F7N2O7
• Molecular Weight: 594.44 g/mol
• Exact Mass: 594.12
• IUPAC Name: (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2C(F)(F)F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C25H21F7N2O7/c26-14-9-15(27)21(29)22(20(14)28)40-11-17(35)16(10-19(36)37)33-23(38)12-5-7-34(8-6-12)24(39)41-18-4-2-1-3-13(18)25(30,31)32/h1-4,9,12,16H,5-8,10-11H2,(H,33,38)(H,36,37)/t16-/m0/s1
• InChIKey: JOCXFGCDDHECQY-INIZCTEOSA-N
• XLogP: 4.08
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.44
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid (CID 138480529) is (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2C(F)(F)F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid?

The InChIKey is JOCXFGCDDHECQY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21F7N2O7/c26-14-9-15(27)21(29)22(20(14)28)40-11-17(35)16(10-19(36)37)33-23(38)12-5-7-34(8-6-12)24(39)41-18-4-2-1-3-13(18)25(30,31)32/h1-4,9,12,16H,5-8,10-11H2,(H,33,38)(H,36,37)/t16-/m0/s1.

What are the key properties of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid?

(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 594.44 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-[2-(trifluoromethyl)phenoxy]carbonylpiperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 138480529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).