2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde

C17H15F4N3O3 — CID 121404769

IUPAC2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)C(F)C2)nc1
InChIInChI=1S/C17H15F4N3O3/c18-14-9-24(16-22-7-11(10-25)8-23-16)6-5-15(14)26-12-1-3-13(4-2-12)27-17(19,20)21/h1-4,7-8,10,14-15H,5-6,9H2
InChIKeyVWAARRZDGACGSB-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.18
Rot. Bonds5

About 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde

2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 121404769) has the molecular formula C17H15F4N3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde
PubChem CID121404769
Molecular FormulaC17H15F4N3O3
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)C(F)C2)nc1
InChIInChI=1S/C17H15F4N3O3/c18-14-9-24(16-22-7-11(10-25)8-23-16)6-5-15(14)26-12-1-3-13(4-2-12)27-17(19,20)21/h1-4,7-8,10,14-15H,5-6,9H2
InChIKeyVWAARRZDGACGSB-UHFFFAOYSA-N
XLogP3.18
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 121404793
ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
CID 145096231
2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde
CID 113387655
N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-(trifluoromethoxy)benzamide
CID 122299773
2-piperidin-1-yl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 3537747
2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 121404786
3-[[4-(trifluoromethoxy)phenoxy]methyl]benzaldehyde
CID 91655985
4-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]pyridine
CID 18357038
3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol
CID 152737986
2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde
CID 121404733
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
6-(3-fluoropyrrolidin-1-yl)pyridine-3-carbaldehyde
CID 165460442

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde (CID 121404769) is 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde is O=Cc1cnc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)C(F)C2)nc1.
What is the InChIKey of 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is VWAARRZDGACGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O3/c18-14-9-24(16-22-7-11(10-25)8-23-16)6-5-15(14)26-12-1-3-13(4-2-12)27-17(19,20)21/h1-4,7-8,10,14-15H,5-6,9H2.
What are the key properties of 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde?
2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 385.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 121404769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).