[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H19F3N6O — CID 162569993

IUPAC[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1/C(=N/c2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H19F3N6O/c1-14-17(28-19-9-8-15(13-25-19)21(22,23)24)6-4-12-29(14)20(31)16-5-2-3-7-18(16)30-26-10-11-27-30/h2-3,5,7-11,13-14H,4,6,12H2,1H3/b28-17+/t14-/m0/s1
InChIKeyPDKGPGOABAIUFP-YWDDKVQRSA-N
MW428.42 g/mol
LogP4.08
Rot. Bonds3

About [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 162569993) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID162569993
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1/C(=N/c2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H19F3N6O/c1-14-17(28-19-9-8-15(13-25-19)21(22,23)24)6-4-12-29(14)20(31)16-5-2-3-7-18(16)30-26-10-11-27-30/h2-3,5,7-11,13-14H,4,6,12H2,1H3/b28-17+/t14-/m0/s1
InChIKeyPDKGPGOABAIUFP-YWDDKVQRSA-N
XLogP4.08
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 162569993) is [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1/C(=N/c2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PDKGPGOABAIUFP-YWDDKVQRSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-14-17(28-19-9-8-15(13-25-19)21(22,23)24)6-4-12-29(14)20(31)16-5-2-3-7-18(16)30-26-10-11-27-30/h2-3,5,7-11,13-14H,4,6,12H2,1H3/b28-17+/t14-/m0/s1.
What are the key properties of [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 428.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 162569993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).