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

C42H46F6N4O6S — CID 123836919

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

1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid (PubChem CID 123836919) has the molecular formula C42H46F6N4O6S and a molecular weight of 848.91 g/mol. Its IUPAC name is 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
• PubChem CID: 123836919
• Molecular Formula: C42H46F6N4O6S
• Molecular Weight: 848.91 g/mol
• Exact Mass: 848.30
• IUPAC Name: 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
• SMILES: CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCC2(C(=O)O)CCCC2)CC1
• InChI: InChI=1S/C42H46F6N4O6S/c1-2-9-33-40(58-28-24-34(59-26-28)42(46,47)48,16-7-20-52(33)35(53)29-25-50-19-12-30(29)41(43,44)45)36(54)51-21-17-39(27-49,18-22-51)31-10-3-4-11-32(31)57-23-8-15-38(37(55)56)13-5-6-14-38/h3-4,10-12,19,24-26,33H,2,5-9,13-18,20-23H2,1H3,(H,55,56)
• InChIKey: QTIQVENZKIAFSO-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 133.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.91
LogP ≤ 5	9.29
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 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid (CID 123836919) is 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid is CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCC2(C(=O)O)CCCC2)CC1.

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

The InChIKey is QTIQVENZKIAFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F6N4O6S/c1-2-9-33-40(58-28-24-34(59-26-28)42(46,47)48,16-7-20-52(33)35(53)29-25-50-19-12-30(29)41(43,44)45)36(54)51-21-17-39(27-49,18-22-51)31-10-3-4-11-32(31)57-23-8-15-38(37(55)56)13-5-6-14-38/h3-4,10-12,19,24-26,33H,2,5-9,13-18,20-23H2,1H3,(H,55,56).

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

1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid has a molecular weight of 848.91 g/mol, XLogP of 9.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123836919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).