3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde

C12H13F5N4O — CID 134554647

IUPAC3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(CNc2ncc(C(F)(F)F)cn2)C(F)(F)C1
InChIInChI=1S/C12H13F5N4O/c13-11(14)6-21(7-22)2-1-8(11)3-18-10-19-4-9(5-20-10)12(15,16)17/h4-5,7-8H,1-3,6H2,(H,18,19,20)
InChIKeyGWWLSPMTCWICFC-UHFFFAOYSA-N
MW324.25 g/mol
LogP2.02
Rot. Bonds4

About 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde

3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde (PubChem CID 134554647) has the molecular formula C12H13F5N4O and a molecular weight of 324.25 g/mol. Its IUPAC name is 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde
PubChem CID134554647
Molecular FormulaC12H13F5N4O
Molecular Weight324.25 g/mol
Exact Mass324.10
IUPAC Name3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(CNc2ncc(C(F)(F)F)cn2)C(F)(F)C1
InChIInChI=1S/C12H13F5N4O/c13-11(14)6-21(7-22)2-1-8(11)3-18-10-19-4-9(5-20-10)12(15,16)17/h4-5,7-8H,1-3,6H2,(H,18,19,20)
InChIKeyGWWLSPMTCWICFC-UHFFFAOYSA-N
XLogP2.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.02
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 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde (CID 134554647) is 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde is O=CN1CCC(CNc2ncc(C(F)(F)F)cn2)C(F)(F)C1.
What is the InChIKey of 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde?
The InChIKey is GWWLSPMTCWICFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N4O/c13-11(14)6-21(7-22)2-1-8(11)3-18-10-19-4-9(5-20-10)12(15,16)17/h4-5,7-8H,1-3,6H2,(H,18,19,20).
What are the key properties of 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde?
3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde has a molecular weight of 324.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 134554647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).