3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid

C37H43F6N3O6S — CID 155066486

About 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid

3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 155066486) has the molecular formula C37H43F6N3O6S and a molecular weight of 771.82 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid
• PubChem CID: 155066486
• Molecular Formula: C37H43F6N3O6S
• Molecular Weight: 771.82 g/mol
• Exact Mass: 771.28
• IUPAC Name: 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid
• SMILES: CCC[C@H]1N(Cc2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCC(C)(C)C(=O)O)CC1
• InChI: InChI=1S/C37H43F6N3O6S/c1-4-9-29-35(52-24-20-30(53-22-24)37(41,42)43,13-8-17-46(29)21-27-25(36(38,39)40)11-7-16-44-27)31(47)45-18-14-34(50,15-19-45)26-10-5-6-12-28(26)51-23-33(2,3)32(48)49/h5-7,10-12,16,20,22,29,50H,4,8-9,13-15,17-19,21,23H2,1-3H3,(H,48,49)/t29-,35+/m1/s1
• InChIKey: QUXUVZVEKALPCM-UYHPJTEGSA-N
• XLogP: 7.76
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.82
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid (CID 155066486) is 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid is CCC[C@H]1N(Cc2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCC(C)(C)C(=O)O)CC1.

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

The InChIKey is QUXUVZVEKALPCM-UYHPJTEGSA-N. The full InChI is InChI=1S/C37H43F6N3O6S/c1-4-9-29-35(52-24-20-30(53-22-24)37(41,42)43,13-8-17-46(29)21-27-25(36(38,39)40)11-7-16-44-27)31(47)45-18-14-34(50,15-19-45)26-10-5-6-12-28(26)51-23-33(2,3)32(48)49/h5-7,10-12,16,20,22,29,50H,4,8-9,13-15,17-19,21,23H2,1-3H3,(H,48,49)/t29-,35+/m1/s1.

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

3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 771.82 g/mol, XLogP of 7.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155066486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).