N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide

C₂₈H₃₀F₃N₃O₅S — CID 156773836

About N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide

N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide (PubChem CID 156773836) has the molecular formula C₂₈H₃₀F₃N₃O₅S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide
• PubChem CID: 156773836
• Molecular Formula: C₂₈H₃₀F₃N₃O₅S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.19
• IUPAC Name: N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC[C@H](Oc4ccc(C(F)(F)F)cc4)C3)cc2)nc1
• InChI: InChI=1S/C28H30F3N3O5S/c1-2-40(37,38)24-13-14-25(32-16-24)26(18-35)33-27(36)19-5-9-21(10-6-19)34-15-3-4-23(17-34)39-22-11-7-20(8-12-22)28(29,30)31/h5-14,16,23,26,35H,2-4,15,17-18H2,1H3,(H,33,36)/t23-,26-/m0/s1
• InChIKey: YHEQBIQGJGDXIN-OZXSUGGESA-N
• XLogP: 4.41
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide?

The IUPAC name of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide (CID 156773836) is N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide?

The canonical SMILES for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC[C@H](Oc4ccc(C(F)(F)F)cc4)C3)cc2)nc1.

What is the InChIKey of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide?

The InChIKey is YHEQBIQGJGDXIN-OZXSUGGESA-N. The full InChI is InChI=1S/C28H30F3N3O5S/c1-2-40(37,38)24-13-14-25(32-16-24)26(18-35)33-27(36)19-5-9-21(10-6-19)34-15-3-4-23(17-34)39-22-11-7-20(8-12-22)28(29,30)31/h5-14,16,23,26,35H,2-4,15,17-18H2,1H3,(H,33,36)/t23-,26-/m0/s1.

What are the key properties of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide?

N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide has a molecular weight of 577.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide is sourced from PubChem (CID 156773836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156773836 — identifiers, structure, computed properties (public domain)

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