[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H20F3N7O — CID 90405036

IUPAC[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1[C@@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20F3N7O/c1-13-15(28-18-12-24-17(11-25-18)20(21,22)23)6-4-10-29(13)19(31)14-5-2-3-7-16(14)30-26-8-9-27-30/h2-3,5,7-9,11-13,15H,4,6,10H2,1H3,(H,25,28)/t13-,15+/m1/s1
InChIKeyUTXHBVDKNQOXIE-HIFRSBDPSA-N
MW431.42 g/mol
LogP3.18
Rot. Bonds4

About [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90405036) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90405036
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1[C@@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20F3N7O/c1-13-15(28-18-12-24-17(11-25-18)20(21,22)23)6-4-10-29(13)19(31)14-5-2-3-7-16(14)30-26-8-9-27-30/h2-3,5,7-9,11-13,15H,4,6,10H2,1H3,(H,25,28)/t13-,15+/m1/s1
InChIKeyUTXHBVDKNQOXIE-HIFRSBDPSA-N
XLogP3.18
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
[3-[(5-fluoro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123296473
[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90442581
[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939614
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271016
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 90405686
[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90405505
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271215
[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 123724107
N-[(1R,2S)-2-[(5-methylpyrazin-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118317054
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405506

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90405036) is [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1[C@@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UTXHBVDKNQOXIE-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-13-15(28-18-12-24-17(11-25-18)20(21,22)23)6-4-10-29(13)19(31)14-5-2-3-7-16(14)30-26-8-9-27-30/h2-3,5,7-9,11-13,15H,4,6,10H2,1H3,(H,25,28)/t13-,15+/m1/s1.
What are the key properties of [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 431.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90405036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).