5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde

C20H20F3N7O2 — CID 90405812

IUPAC5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde
SMILESCc1cnc(C=O)c(-n2nccn2)c1N1CCC[C@@H](Oc2cnc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C20H20F3N7O2/c1-12-8-24-14(11-31)19(30-27-5-6-28-30)18(12)29-7-3-4-15(13(29)2)32-17-10-25-16(9-26-17)20(21,22)23/h5-6,8-11,13,15H,3-4,7H2,1-2H3/t13-,15+/m0/s1
InChIKeyJFBMUJAJDXRRQU-DZGCQCFKSA-N
MW447.42 g/mol
LogP3.03
Rot. Bonds5

About 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde

5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde (PubChem CID 90405812) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde
PubChem CID90405812
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde
SMILESCc1cnc(C=O)c(-n2nccn2)c1N1CCC[C@@H](Oc2cnc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C20H20F3N7O2/c1-12-8-24-14(11-31)19(30-27-5-6-28-30)18(12)29-7-3-4-15(13(29)2)32-17-10-25-16(9-26-17)20(21,22)23/h5-6,8-11,13,15H,3-4,7H2,1-2H3/t13-,15+/m0/s1
InChIKeyJFBMUJAJDXRRQU-DZGCQCFKSA-N
XLogP3.03
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde?
The IUPAC name of 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde (CID 90405812) is 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde?
The canonical SMILES for 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde is Cc1cnc(C=O)c(-n2nccn2)c1N1CCC[C@@H](Oc2cnc(C(F)(F)F)cn2)[C@@H]1C.
What is the InChIKey of 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde?
The InChIKey is JFBMUJAJDXRRQU-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-12-8-24-14(11-31)19(30-27-5-6-28-30)18(12)29-7-3-4-15(13(29)2)32-17-10-25-16(9-26-17)20(21,22)23/h5-6,8-11,13,15H,3-4,7H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde?
5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde has a molecular weight of 447.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-3-(triazol-2-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 90405812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).