[(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C33H34F6N4O3S — CID 59648194

About [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648194) has the molecular formula C33H34F6N4O3S and a molecular weight of 680.72 g/mol. Its IUPAC name is [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 59648194
• Molecular Formula: C33H34F6N4O3S
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.23
• IUPAC Name: [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccn2)CC1
• InChI: InChI=1S/C33H34F6N4O3S/c1-2-6-27-31(46-23-10-8-22(9-11-23)32(34,35)36,30(45)42-19-13-24(14-20-42)47-28-7-3-4-16-41-28)15-5-18-43(27)29(44)25-21-40-17-12-26(25)33(37,38)39/h3-4,7-12,16-17,21,24,27H,2,5-6,13-15,18-20H2,1H3/t27-,31+/m1/s1
• InChIKey: RYFYMNKRZJGUNT-JOMNFKBKSA-N
• XLogP: 7.52
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648194) is [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccn2)CC1.

What is the InChIKey of [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is RYFYMNKRZJGUNT-JOMNFKBKSA-N. The full InChI is InChI=1S/C33H34F6N4O3S/c1-2-6-27-31(46-23-10-8-22(9-11-23)32(34,35)36,30(45)42-19-13-24(14-20-42)47-28-7-3-4-16-41-28)15-5-18-43(27)29(44)25-21-40-17-12-26(25)33(37,38)39/h3-4,7-12,16-17,21,24,27H,2,5-6,13-15,18-20H2,1H3/t27-,31+/m1/s1.

What are the key properties of [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 680.72 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-propyl-3-(4-pyridin-2-ylsulfanylpiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).