2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde

C18H18F3N3O3 — CID 88880112

IUPAC2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde
SMILESNc1cccc(C2CC(Oc3cccc(OC(F)(F)F)c3)CCN2C=O)n1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)27-14-4-1-3-12(9-14)26-13-7-8-24(11-25)16(10-13)15-5-2-6-17(22)23-15/h1-6,9,11,13,16H,7-8,10H2,(H2,22,23)
InChIKeyGOTMYQQADYZSES-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.30
Rot. Bonds5

About 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde

2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde (PubChem CID 88880112) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde
PubChem CID88880112
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde
SMILESNc1cccc(C2CC(Oc3cccc(OC(F)(F)F)c3)CCN2C=O)n1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)27-14-4-1-3-12(9-14)26-13-7-8-24(11-25)16(10-13)15-5-2-6-17(22)23-15/h1-6,9,11,13,16H,7-8,10H2,(H2,22,23)
InChIKeyGOTMYQQADYZSES-UHFFFAOYSA-N
XLogP3.30
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzamide
CID 67169178
1-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-1-one
CID 145486092
1,8-naphthyridin-2-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
CID 67171137
3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
CID 66840207
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carboxamide
CID 145485873
2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde
CID 88880208
(5-methoxypyrazin-2-yl)-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
CID 67169671
5-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 90766327
4-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 53235099
3-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 67168848
6-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 67168125
6-amino-3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbaldehyde
CID 87405373

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde?
The IUPAC name of 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde (CID 88880112) is 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde?
The canonical SMILES for 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde is Nc1cccc(C2CC(Oc3cccc(OC(F)(F)F)c3)CCN2C=O)n1.
What is the InChIKey of 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde?
The InChIKey is GOTMYQQADYZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)27-14-4-1-3-12(9-14)26-13-7-8-24(11-25)16(10-13)15-5-2-6-17(22)23-15/h1-6,9,11,13,16H,7-8,10H2,(H2,22,23).
What are the key properties of 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde?
2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde has a molecular weight of 381.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-pyridinyl)-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbaldehyde is sourced from PubChem (CID 88880112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).