4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid

C38H43F6N3O7S — CID 174993026

About 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid

4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid (PubChem CID 174993026) has the molecular formula C38H43F6N3O7S and a molecular weight of 799.83 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid
• PubChem CID: 174993026
• Molecular Formula: C38H43F6N3O7S
• Molecular Weight: 799.83 g/mol
• Exact Mass: 799.27
• IUPAC Name: 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(CC(OCCCC(=O)O)c2ccccc2)CC1
• InChI: InChI=1S/C38H43F6N3O7S/c1-2-9-29-36(54-26-22-30(55-24-26)38(42,43)44,14-8-18-47(29)33(50)32-27(37(39,40)41)12-6-17-45-32)34(51)46-19-15-35(52,16-20-46)23-28(25-10-4-3-5-11-25)53-21-7-13-31(48)49/h3-6,10-12,17,22,24,28-29,52H,2,7-9,13-16,18-21,23H2,1H3,(H,48,49)/t28?,29-,36+/m1/s1
• InChIKey: JRGSHSRZOHBRIB-OVFKKBEYSA-N
• XLogP: 7.77
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.83
LogP ≤ 5	7.77
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 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid?

The IUPAC name of 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid (CID 174993026) is 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid.

What is the SMILES notation for 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid?

The canonical SMILES for 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(CC(OCCCC(=O)O)c2ccccc2)CC1.

What is the InChIKey of 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid?

The InChIKey is JRGSHSRZOHBRIB-OVFKKBEYSA-N. The full InChI is InChI=1S/C38H43F6N3O7S/c1-2-9-29-36(54-26-22-30(55-24-26)38(42,43)44,14-8-18-47(29)33(50)32-27(37(39,40)41)12-6-17-45-32)34(51)46-19-15-35(52,16-20-46)23-28(25-10-4-3-5-11-25)53-21-7-13-31(48)49/h3-6,10-12,17,22,24,28-29,52H,2,7-9,13-16,18-21,23H2,1H3,(H,48,49)/t28?,29-,36+/m1/s1.

What are the key properties of 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid?

4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid has a molecular weight of 799.83 g/mol, XLogP of 7.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid is sourced from PubChem (CID 174993026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).