(3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C22H22F6N2O6 — CID 138480060

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

(3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480060) has the molecular formula C22H22F6N2O6 and a molecular weight of 524.41 g/mol. Its IUPAC name is (3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480060
• Molecular Formula: C22H22F6N2O6
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.14
• IUPAC Name: (3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC(F)(F)C2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C22H22F6N2O6/c23-12-5-13(24)18(26)19(17(12)25)36-9-15(31)14(6-16(32)33)29-20(34)10-1-3-30(4-2-10)21(35)11-7-22(27,28)8-11/h5,10-11,14H,1-4,6-9H2,(H,29,34)(H,32,33)/t14-/m0/s1
• InChIKey: KHGIVIVAYQVURG-AWEZNQCLSA-N
• XLogP: 2.43
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480060) is (3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC(F)(F)C2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is KHGIVIVAYQVURG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F6N2O6/c23-12-5-13(24)18(26)19(17(12)25)36-9-15(31)14(6-16(32)33)29-20(34)10-1-3-30(4-2-10)21(35)11-7-22(27,28)8-11/h5,10-11,14H,1-4,6-9H2,(H,29,34)(H,32,33)/t14-/m0/s1.

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

(3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 524.41 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).