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

C20H16F5N5O2 — CID 163502547

IUPAC[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H16F5N5O2/c21-19(22)7-10-29(16(19)12-32-17-6-5-13(11-26-17)20(23,24)25)18(31)14-3-1-2-4-15(14)30-27-8-9-28-30/h1-6,8-9,11,16H,7,10,12H2
InChIKeyCVZGPEBZYFBKKT-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.61
Rot. Bonds5

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

[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 163502547) has the molecular formula C20H16F5N5O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID163502547
Molecular FormulaC20H16F5N5O2
Molecular Weight453.37 g/mol
Exact Mass453.12
IUPAC Name[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H16F5N5O2/c21-19(22)7-10-29(16(19)12-32-17-6-5-13(11-26-17)20(23,24)25)18(31)14-3-1-2-4-15(14)30-27-8-9-28-30/h1-6,8-9,11,16H,7,10,12H2
InChIKeyCVZGPEBZYFBKKT-UHFFFAOYSA-N
XLogP3.61
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118865510
[3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-azaphospholidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 166810689
[2-(triazol-2-yl)phenyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90413676
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271014
[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271584
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 130316474
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118891980
[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
[(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
[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 153200448
[(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

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 163502547) is [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CVZGPEBZYFBKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O2/c21-19(22)7-10-29(16(19)12-32-17-6-5-13(11-26-17)20(23,24)25)18(31)14-3-1-2-4-15(14)30-27-8-9-28-30/h1-6,8-9,11,16H,7,10,12H2.
What are the key properties of [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 453.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 163502547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).