[(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C37H43F6N3O7S — CID 155066312

About [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 155066312) has the molecular formula C37H43F6N3O7S and a molecular weight of 787.82 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 155066312
• Molecular Formula: C37H43F6N3O7S
• Molecular Weight: 787.82 g/mol
• Exact Mass: 787.27
• IUPAC Name: [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCC(C)C(O)O)CC1
• InChI: InChI=1S/C37H43F6N3O7S/c1-3-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)31(47)25-21-44-15-10-26(25)36(38,39)40)33(50)45-17-13-34(51,14-18-45)27-8-4-5-9-28(27)52-19-11-23(2)32(48)49/h4-5,8-10,15,20-23,29,32,48-49,51H,3,6-7,11-14,16-19H2,1-2H3/t23?,29-,35+/m1/s1
• InChIKey: NFZPNLBIHPRPKW-RVPCSCLTSA-N
• XLogP: 6.63
• TPSA: 132.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.82
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 155066312) is [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCC(C)C(O)O)CC1.

What is the InChIKey of [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is NFZPNLBIHPRPKW-RVPCSCLTSA-N. The full InChI is InChI=1S/C37H43F6N3O7S/c1-3-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)31(47)25-21-44-15-10-26(25)36(38,39)40)33(50)45-17-13-34(51,14-18-45)27-8-4-5-9-28(27)52-19-11-23(2)32(48)49/h4-5,8-10,15,20-23,29,32,48-49,51H,3,6-7,11-14,16-19H2,1-2H3/t23?,29-,35+/m1/s1.

What are the key properties of [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 787.82 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 155066312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).