1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone

C21H19F3N4O — CID 95810136

About 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone

1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 95810136) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
• PubChem CID: 95810136
• Molecular Formula: C21H19F3N4O
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15
• IUPAC Name: 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccn[nH]1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1
• InChI: InChI=1S/C21H19F3N4O/c22-21(23,24)16-6-1-4-14(12-16)17-7-2-8-18(26-17)15-5-3-11-28(13-15)20(29)19-9-10-25-27-19/h1-2,4,6-10,12,15H,3,5,11,13H2,(H,25,27)/t15-/m0/s1
• InChIKey: LKOTWNAMCFETHY-HNNXBMFYSA-N
• XLogP: 4.51
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

The IUPAC name of 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone (CID 95810136) is 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone.

What is the SMILES notation for 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

The canonical SMILES for 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone is O=C(c1ccn[nH]1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1.

What is the InChIKey of 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

The InChIKey is LKOTWNAMCFETHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)16-6-1-4-14(12-16)17-7-2-8-18(26-17)15-5-3-11-28(13-15)20(29)19-9-10-25-27-19/h1-2,4,6-10,12,15H,3,5,11,13H2,(H,25,27)/t15-/m0/s1.

What are the key properties of 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 400.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95810136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).