5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid

C37H43F5N4O6S — CID 123152474

About 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid

5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (PubChem CID 123152474) has the molecular formula C37H43F5N4O6S and a molecular weight of 766.83 g/mol. Its IUPAC name is 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
• PubChem CID: 123152474
• Molecular Formula: C37H43F5N4O6S
• Molecular Weight: 766.83 g/mol
• Exact Mass: 766.28
• IUPAC Name: 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
• SMILES: CCCC1N(C(=O)c2ncccc2C(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(N)(c2ccccc2OCCCCC(=O)O)CC1
• InChI: InChI=1S/C37H43F5N4O6S/c1-2-9-28-36(52-24-22-29(53-23-24)37(40,41)42,14-8-18-46(28)33(49)31-25(32(38)39)10-7-17-44-31)34(50)45-19-15-35(43,16-20-45)26-11-3-4-12-27(26)51-21-6-5-13-30(47)48/h3-4,7,10-12,17,22-23,28,32H,2,5-6,8-9,13-16,18-21,43H2,1H3,(H,47,48)
• InChIKey: SORIGTRBARKVEP-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 135.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.83
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?

The IUPAC name of 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (CID 123152474) is 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.

What is the SMILES notation for 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?

The canonical SMILES for 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid is CCCC1N(C(=O)c2ncccc2C(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(N)(c2ccccc2OCCCCC(=O)O)CC1.

What is the InChIKey of 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?

The InChIKey is SORIGTRBARKVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F5N4O6S/c1-2-9-28-36(52-24-22-29(53-23-24)37(40,41)42,14-8-18-46(28)33(49)31-25(32(38)39)10-7-17-44-31)34(50)45-19-15-35(43,16-20-45)26-11-3-4-12-27(26)51-21-6-5-13-30(47)48/h3-4,7,10-12,17,22-23,28,32H,2,5-6,8-9,13-16,18-21,43H2,1H3,(H,47,48).

What are the key properties of 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?

5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid has a molecular weight of 766.83 g/mol, XLogP of 7.43, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 123152474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).