[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C19H16F4N5O2P — CID 166810689

IUPAC[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCP(F)C1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H16F4N5O2P/c20-19(21,22)13-5-6-16(24-11-13)30-12-17-27(9-10-31(17)23)18(29)14-3-1-2-4-15(14)28-25-7-8-26-28/h1-8,11,17H,9-10,12H2
InChIKeyQNEAWRPANYAKSZ-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.91
Rot. Bonds5

About [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 166810689) has the molecular formula C19H16F4N5O2P and a molecular weight of 453.34 g/mol. Its IUPAC name is [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID166810689
Molecular FormulaC19H16F4N5O2P
Molecular Weight453.34 g/mol
Exact Mass453.10
IUPAC Name[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCP(F)C1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H16F4N5O2P/c20-19(21,22)13-5-6-16(24-11-13)30-12-17-27(9-10-31(17)23)18(29)14-3-1-2-4-15(14)28-25-7-8-26-28/h1-8,11,17H,9-10,12H2
InChIKeyQNEAWRPANYAKSZ-UHFFFAOYSA-N
XLogP3.91
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 163502547
[2-(triazol-2-yl)phenyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90413676
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118865510
[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 162569993
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 134267096
[(1S,3S,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939618
[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271584
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271014
[(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118951518
[3,4-difluoro-2-(triazol-2-yl)phenyl]-[(2S)-3-methylidene-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 146762119
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 123505316
[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939692

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 166810689) is [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCP(F)C1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QNEAWRPANYAKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N5O2P/c20-19(21,22)13-5-6-16(24-11-13)30-12-17-27(9-10-31(17)23)18(29)14-3-1-2-4-15(14)28-25-7-8-26-28/h1-8,11,17H,9-10,12H2.
What are the key properties of [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 453.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 166810689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).