[(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C₃₇H₃₉F₆N₅O₃S — CID 157075514

About [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 157075514) has the molecular formula C₃₇H₃₉F₆N₅O₃S and a molecular weight of 747.81 g/mol. Its IUPAC name is [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 157075514
• Molecular Formula: C₃₇H₃₉F₆N₅O₃S
• Molecular Weight: 747.81 g/mol
• Exact Mass: 747.27
• IUPAC Name: [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-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(c2ccccc2CCC2=NN=CC2)CC1
• InChI: InChI=1S/C37H39F6N5O3S/c1-2-6-31-35(51-27-21-32(52-23-27)37(41,42)43,15-5-18-48(31)33(49)29-22-44-16-12-30(29)36(38,39)40)34(50)47-19-13-25(14-20-47)28-8-4-3-7-24(28)9-10-26-11-17-45-46-26/h3-4,7-8,12,16-17,21-23,25,31H,2,5-6,9-11,13-15,18-20H2,1H3/t31-,35+/m1/s1
• InChIKey: NAYSGRVGHKDCGV-NQVJXQQZSA-N
• XLogP: 8.57
• TPSA: 87.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.81
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 157075514) is [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

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

The canonical SMILES for [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-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(c2ccccc2CCC2=NN=CC2)CC1.

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

The InChIKey is NAYSGRVGHKDCGV-NQVJXQQZSA-N. The full InChI is InChI=1S/C37H39F6N5O3S/c1-2-6-31-35(51-27-21-32(52-23-27)37(41,42)43,15-5-18-48(31)33(49)29-22-44-16-12-30(29)36(38,39)40)34(50)47-19-13-25(14-20-47)28-8-4-3-7-24(28)9-10-26-11-17-45-46-26/h3-4,7-8,12,16-17,21-23,25,31H,2,5-6,9-11,13-15,18-20H2,1H3/t31-,35+/m1/s1.

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

[(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 747.81 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 157075514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157075514 — identifiers, structure, computed properties (public domain)

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