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]-4-fluorophenoxy]pentanoic acid

C38H39F7N4O6S — CID 75951729

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]-4-fluorophenoxy]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]-4-fluorophenoxy]pentanoic acid (PubChem CID 75951729) has the molecular formula C38H39F7N4O6S and a molecular weight of 812.80 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]-4-fluorophenoxy]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]-4-fluorophenoxy]pentanoic acid
• PubChem CID: 75951729
• Molecular Formula: C38H39F7N4O6S
• Molecular Weight: 812.80 g/mol
• Exact Mass: 812.25
• 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]-4-fluorophenoxy]pentanoic acid
• SMILES: CCCC1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cc(F)ccc2OCCCCC(=O)O)CC1
• InChI: InChI=1S/C38H39F7N4O6S/c1-2-7-29-36(55-25-21-30(56-22-25)38(43,44)45,12-6-16-49(29)33(52)32-26(37(40,41)42)8-5-15-47-32)34(53)48-17-13-35(23-46,14-18-48)27-20-24(39)10-11-28(27)54-19-4-3-9-31(50)51/h5,8,10-11,15,20-22,29H,2-4,6-7,9,12-14,16-19H2,1H3,(H,50,51)
• InChIKey: HGQOWYOCOKVVJT-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 133.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.80
LogP ≤ 5	8.26
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]-4-fluorophenoxy]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]-4-fluorophenoxy]pentanoic acid (CID 75951729) 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]-4-fluorophenoxy]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]-4-fluorophenoxy]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]-4-fluorophenoxy]pentanoic acid is CCCC1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cc(F)ccc2OCCCCC(=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]-4-fluorophenoxy]pentanoic acid?

The InChIKey is HGQOWYOCOKVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F7N4O6S/c1-2-7-29-36(55-25-21-30(56-22-25)38(43,44)45,12-6-16-49(29)33(52)32-26(37(40,41)42)8-5-15-47-32)34(53)48-17-13-35(23-46,14-18-48)27-20-24(39)10-11-28(27)54-19-4-3-9-31(50)51/h5,8,10-11,15,20-22,29H,2-4,6-7,9,12-14,16-19H2,1H3,(H,50,51).

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]-4-fluorophenoxy]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]-4-fluorophenoxy]pentanoic acid has a molecular weight of 812.80 g/mol, XLogP of 8.26, 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]-4-fluorophenoxy]pentanoic acid is sourced from PubChem (CID 75951729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).