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

C24H26F6N2O6 — CID 138480291

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

(3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480291) has the molecular formula C24H26F6N2O6 and a molecular weight of 552.47 g/mol. Its IUPAC name is (3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480291
• Molecular Formula: C24H26F6N2O6
• Molecular Weight: 552.47 g/mol
• Exact Mass: 552.17
• IUPAC Name: (3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)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)C2CCC(F)(F)CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H26F6N2O6/c25-14-9-15(26)20(28)21(19(14)27)38-11-17(33)16(10-18(34)35)31-22(36)12-3-7-32(8-4-12)23(37)13-1-5-24(29,30)6-2-13/h9,12-13,16H,1-8,10-11H2,(H,31,36)(H,34,35)/t16-/m0/s1
• InChIKey: LXFCJFQAZSYUEW-INIZCTEOSA-N
• XLogP: 3.21
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	3.21
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-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480291) is (3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)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)C2CCC(F)(F)CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is LXFCJFQAZSYUEW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26F6N2O6/c25-14-9-15(26)20(28)21(19(14)27)38-11-17(33)16(10-18(34)35)31-22(36)12-3-7-32(8-4-12)23(37)13-1-5-24(29,30)6-2-13/h9,12-13,16H,1-8,10-11H2,(H,31,36)(H,34,35)/t16-/m0/s1.

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

(3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 552.47 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).