2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

C36H35F4N5O4 — CID 157469788

About 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 157469788) has the molecular formula C36H35F4N5O4 and a molecular weight of 677.70 g/mol. Its IUPAC name is 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• PubChem CID: 157469788
• Molecular Formula: C36H35F4N5O4
• Molecular Weight: 677.70 g/mol
• Exact Mass: 677.26
• IUPAC Name: 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• SMILES: O=C(CC1CCN(Cc2ccc(OC(F)(F)F)cc2)C[C@H]1F)c1ccc(C(=O)N2CCC(C(=O)c3ccc(-n4cccn4)cc3)CC2)nc1
• InChI: InChI=1S/C36H35F4N5O4/c37-31-23-43(22-24-2-9-30(10-3-24)49-36(38,39)40)17-12-27(31)20-33(46)28-6-11-32(41-21-28)35(48)44-18-13-26(14-19-44)34(47)25-4-7-29(8-5-25)45-16-1-15-42-45/h1-11,15-16,21,26-27,31H,12-14,17-20,22-23H2/t27?,31-/m1/s1
• InChIKey: BUWYVETWCDBWJM-SLJLDQLWSA-N
• XLogP: 6.33
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.70
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The IUPAC name of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 157469788) is 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is O=C(CC1CCN(Cc2ccc(OC(F)(F)F)cc2)C[C@H]1F)c1ccc(C(=O)N2CCC(C(=O)c3ccc(-n4cccn4)cc3)CC2)nc1.

What is the InChIKey of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The InChIKey is BUWYVETWCDBWJM-SLJLDQLWSA-N. The full InChI is InChI=1S/C36H35F4N5O4/c37-31-23-43(22-24-2-9-30(10-3-24)49-36(38,39)40)17-12-27(31)20-33(46)28-6-11-32(41-21-28)35(48)44-18-13-26(14-19-44)34(47)25-4-7-29(8-5-25)45-16-1-15-42-45/h1-11,15-16,21,26-27,31H,12-14,17-20,22-23H2/t27?,31-/m1/s1.

What are the key properties of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 677.70 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 157469788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).