[2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H22F4N6O — CID 123314919

IUPAC[2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCCC1C(Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C22H22F4N6O/c1-2-18-17(30-20-8-5-14(13-27-20)22(24,25)26)4-3-11-31(18)21(33)16-12-15(23)6-7-19(16)32-28-9-10-29-32/h5-10,12-13,17-18H,2-4,11H2,1H3,(H,27,30)
InChIKeyZYYOBNGFKNGXCL-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.32
Rot. Bonds5

About [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

[2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 123314919) has the molecular formula C22H22F4N6O and a molecular weight of 462.45 g/mol. Its IUPAC name is [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID123314919
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Name[2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCCC1C(Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C22H22F4N6O/c1-2-18-17(30-20-8-5-14(13-27-20)22(24,25)26)4-3-11-31(18)21(33)16-12-15(23)6-7-19(16)32-28-9-10-29-32/h5-10,12-13,17-18H,2-4,11H2,1H3,(H,27,30)
InChIKeyZYYOBNGFKNGXCL-UHFFFAOYSA-N
XLogP4.32
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271016
[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025772
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118865510
[4-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123888955
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 134267096
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 161020051
[3-[(5-fluoro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123296473
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 148891659
[2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123537551

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 123314919) is [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is CCC1C(Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1.
What is the InChIKey of [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZYYOBNGFKNGXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O/c1-2-18-17(30-20-8-5-14(13-27-20)22(24,25)26)4-3-11-31(18)21(33)16-12-15(23)6-7-19(16)32-28-9-10-29-32/h5-10,12-13,17-18H,2-4,11H2,1H3,(H,27,30).
What are the key properties of [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 462.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123314919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).