(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

C12H15F3N4O — CID 90404967

IUPAC(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Nc2ncc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C12H15F3N4O/c1-8-10(3-2-4-19(8)7-20)18-11-16-5-9(6-17-11)12(13,14)15/h5-8,10H,2-4H2,1H3,(H,16,17,18)/t8-,10+/m0/s1
InChIKeyRJTJLHZGDNLVJT-WCBMZHEXSA-N
MW288.27 g/mol
LogP1.92
Rot. Bonds3

About (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (PubChem CID 90404967) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
PubChem CID90404967
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Nc2ncc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C12H15F3N4O/c1-8-10(3-2-4-19(8)7-20)18-11-16-5-9(6-17-11)12(13,14)15/h5-8,10H,2-4H2,1H3,(H,16,17,18)/t8-,10+/m0/s1
InChIKeyRJTJLHZGDNLVJT-WCBMZHEXSA-N
XLogP1.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
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)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (CID 90404967) is (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is C[C@H]1[C@H](Nc2ncc(C(F)(F)F)cn2)CCCN1C=O.
What is the InChIKey of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is RJTJLHZGDNLVJT-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-8-10(3-2-4-19(8)7-20)18-11-16-5-9(6-17-11)12(13,14)15/h5-8,10H,2-4H2,1H3,(H,16,17,18)/t8-,10+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 288.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 90404967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).