(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde

C12H14F3N3O2 — CID 134495378

IUPAC(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C12H14F3N3O2/c1-8-9(3-2-4-18(8)7-19)20-11-6-16-10(5-17-11)12(13,14)15/h5-9H,2-4H2,1H3/t8-,9+/m0/s1
InChIKeySSHNRHKJFWRKEL-DTWKUNHWSA-N
MW289.26 g/mol
LogP1.88
Rot. Bonds3

About (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde

(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde (PubChem CID 134495378) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde
PubChem CID134495378
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C12H14F3N3O2/c1-8-9(3-2-4-18(8)7-19)20-11-6-16-10(5-17-11)12(13,14)15/h5-9H,2-4H2,1H3/t8-,9+/m0/s1
InChIKeySSHNRHKJFWRKEL-DTWKUNHWSA-N
XLogP1.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
The IUPAC name of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde (CID 134495378) is (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde.
What is the SMILES notation for (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
The canonical SMILES for (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde is C[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C=O.
What is the InChIKey of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
The InChIKey is SSHNRHKJFWRKEL-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-8-9(3-2-4-18(8)7-19)20-11-6-16-10(5-17-11)12(13,14)15/h5-9H,2-4H2,1H3/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde has a molecular weight of 289.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde is sourced from PubChem (CID 134495378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).