2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid

C40H47F6N3O6S — CID 162588916

About 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid

2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid (PubChem CID 162588916) has the molecular formula C40H47F6N3O6S and a molecular weight of 811.89 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid
• PubChem CID: 162588916
• Molecular Formula: C40H47F6N3O6S
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.31
• IUPAC Name: 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid
• SMILES: C#C/C(=C(\C=C/C)OCCCC(C)(C)C(=O)O)C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1
• InChI: InChI=1S/C40H47F6N3O6S/c1-6-12-30(54-23-11-17-37(4,5)36(52)53)28(8-3)26-15-21-48(22-16-26)35(51)38(55-27-24-32(56-25-27)40(44,45)46)18-10-20-49(31(38)13-7-2)34(50)33-29(39(41,42)43)14-9-19-47-33/h3,6,9,12,14,19,24-26,31H,7,10-11,13,15-18,20-23H2,1-2,4-5H3,(H,52,53)/b12-6-,30-28-/t31-,38+/m1/s1
• InChIKey: JVUPGSBZPCSMKL-GPCWSXDBSA-N
• XLogP: 9.01
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid?

The IUPAC name of 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid (CID 162588916) is 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid.

What is the SMILES notation for 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid?

The canonical SMILES for 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid is C#C/C(=C(\C=C/C)OCCCC(C)(C)C(=O)O)C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1.

What is the InChIKey of 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid?

The InChIKey is JVUPGSBZPCSMKL-GPCWSXDBSA-N. The full InChI is InChI=1S/C40H47F6N3O6S/c1-6-12-30(54-23-11-17-37(4,5)36(52)53)28(8-3)26-15-21-48(22-16-26)35(51)38(55-27-24-32(56-25-27)40(44,45)46)18-10-20-49(31(38)13-7-2)34(50)33-29(39(41,42)43)14-9-19-47-33/h3,6,9,12,14,19,24-26,31H,7,10-11,13,15-18,20-23H2,1-2,4-5H3,(H,52,53)/b12-6-,30-28-/t31-,38+/m1/s1.

What are the key properties of 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid?

2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid has a molecular weight of 811.89 g/mol, XLogP of 9.01, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid is sourced from PubChem (CID 162588916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).