[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

C20H20F3N7O2 — CID 134503384

IUPAC[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)C2)c(-n2nccn2)c1
InChIInChI=1S/C20H20F3N7O2/c1-32-14-4-5-15(16(9-14)30-26-6-7-27-30)19(31)29-8-2-3-13(12-29)28-18-11-24-17(10-25-18)20(21,22)23/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyJPISVOVKTATKPZ-CYBMUJFWSA-N
MW447.42 g/mol
LogP2.80
Rot. Bonds5

About [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 134503384) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID134503384
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)C2)c(-n2nccn2)c1
InChIInChI=1S/C20H20F3N7O2/c1-32-14-4-5-15(16(9-14)30-26-6-7-27-30)19(31)29-8-2-3-13(12-29)28-18-11-24-17(10-25-18)20(21,22)23/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyJPISVOVKTATKPZ-CYBMUJFWSA-N
XLogP2.80
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (CID 134503384) is [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)C2)c(-n2nccn2)c1.
What is the InChIKey of [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is JPISVOVKTATKPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-32-14-4-5-15(16(9-14)30-26-6-7-27-30)19(31)29-8-2-3-13(12-29)28-18-11-24-17(10-25-18)20(21,22)23/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,25,28)/t13-/m1/s1.
What are the key properties of [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 447.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 134503384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).