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

C38H40F6N4O6S — CID 75951866

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

5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (PubChem CID 75951866) has the molecular formula C38H40F6N4O6S and a molecular weight of 794.82 g/mol. Its IUPAC name is 5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
• PubChem CID: 75951866
• Molecular Formula: C38H40F6N4O6S
• Molecular Weight: 794.82 g/mol
• Exact Mass: 794.26
• IUPAC Name: 5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
• SMILES: CCCC1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCCC(=O)O)CC1
• InChI: InChI=1S/C38H40F6N4O6S/c1-2-9-29-36(54-25-22-30(55-23-25)38(42,43)44,14-8-18-48(29)33(51)32-27(37(39,40)41)11-7-17-46-32)34(52)47-19-15-35(24-45,16-20-47)26-10-3-4-12-28(26)53-21-6-5-13-31(49)50/h3-4,7,10-12,17,22-23,29H,2,5-6,8-9,13-16,18-21H2,1H3,(H,49,50)
• InChIKey: LZBGZRNKDIXREK-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 133.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.82
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
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-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?

The IUPAC name of 5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (CID 75951866) is 5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.

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

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

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

The InChIKey is LZBGZRNKDIXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6N4O6S/c1-2-9-29-36(54-25-22-30(55-23-25)38(42,43)44,14-8-18-48(29)33(51)32-27(37(39,40)41)11-7-17-46-32)34(52)47-19-15-35(24-45,16-20-47)26-10-3-4-12-28(26)53-21-6-5-13-31(49)50/h3-4,7,10-12,17,22-23,29H,2,5-6,8-9,13-16,18-21H2,1H3,(H,49,50).

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

5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid has a molecular weight of 794.82 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 75951866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).