[3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

C22H18F5N5O2 — CID 146762119

About [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

[3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (PubChem CID 146762119) has the molecular formula C22H18F5N5O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
• PubChem CID: 146762119
• Molecular Formula: C22H18F5N5O2
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.14
• IUPAC Name: [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
• SMILES: C=C1CCCN(C(=O)c2ccc(F)c(F)c2-n2nccn2)[C@@H]1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H18F5N5O2/c1-13-3-2-10-31(17(13)12-34-18-7-4-14(11-28-18)22(25,26)27)21(33)15-5-6-16(23)19(24)20(15)32-29-8-9-30-32/h4-9,11,17H,1-3,10,12H2/t17-/m1/s1
• InChIKey: RPQFLOVBBCMAQK-QGZVFWFLSA-N
• XLogP: 4.20
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (CID 146762119) is [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is C=C1CCCN(C(=O)c2ccc(F)c(F)c2-n2nccn2)[C@@H]1COc1ccc(C(F)(F)F)cn1.

What is the InChIKey of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?

The InChIKey is RPQFLOVBBCMAQK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18F5N5O2/c1-13-3-2-10-31(17(13)12-34-18-7-4-14(11-28-18)22(25,26)27)21(33)15-5-6-16(23)19(24)20(15)32-29-8-9-30-32/h4-9,11,17H,1-3,10,12H2/t17-/m1/s1.

What are the key properties of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?

[3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone has a molecular weight of 479.41 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 146762119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).