N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

C₂₉H₃₀F₆N₄O₅S — CID 146298547

About N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298547) has the molecular formula C₂₉H₃₀F₆N₄O₅S and a molecular weight of 660.64 g/mol. Its IUPAC name is N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 146298547
• Molecular Formula: C₂₉H₃₀F₆N₄O₅S
• Molecular Weight: 660.64 g/mol
• Exact Mass: 660.18
• IUPAC Name: N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)nc2)cn1
• InChI: InChI=1S/C29H30F6N4O5S/c1-2-45(42,43)26-12-7-19(13-37-26)24(16-40)38-27(41)20-6-11-25(36-14-20)39-15-21(5-10-23(39)17-44-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-4,6-9,11-14,21,23-24,40H,2,5,10,15-17H2,1H3,(H,38,41)/t21?,23-,24-/m0/s1
• InChIKey: PJOBGAVAJHFSMD-BCXZNTRWSA-N
• XLogP: 5.04
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (CID 146298547) is N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)nc2)cn1.

What is the InChIKey of N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is PJOBGAVAJHFSMD-BCXZNTRWSA-N. The full InChI is InChI=1S/C29H30F6N4O5S/c1-2-45(42,43)26-12-7-19(13-37-26)24(16-40)38-27(41)20-6-11-25(36-14-20)39-15-21(5-10-23(39)17-44-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-4,6-9,11-14,21,23-24,40H,2,5,10,15-17H2,1H3,(H,38,41)/t21?,23-,24-/m0/s1.

What are the key properties of N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 660.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146298547 — identifiers, structure, computed properties (public domain)

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