2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde

C18H18F3N3O2 — CID 121404733

IUPAC2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde
SMILESO=CCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-15(3-5-16)23-8-10-24(11-9-23)17-6-1-14(7-12-25)13-22-17/h1-6,12-13H,7-11H2
InChIKeyROPACCZELZKCRW-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.05
Rot. Bonds5

About 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde

2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde (PubChem CID 121404733) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde.

Molecular Properties

Compound Name2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde
PubChem CID121404733
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde
SMILESO=CCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-15(3-5-16)23-8-10-24(11-9-23)17-6-1-14(7-12-25)13-22-17/h1-6,12-13H,7-11H2
InChIKeyROPACCZELZKCRW-UHFFFAOYSA-N
XLogP3.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
CID 145096231
1-(2,2,3,3-tetrafluoropropyl)-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 167756362
2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 121404786
1-[5-(trifluoromethoxy)-2-pyridinyl]azepane
CID 133487864
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55746212
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethoxy)pyridin-2-amine
CID 86816281
1-pyridin-2-yl-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 133488140
2-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]ethanol
CID 133488124
ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526112
1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine
CID 107079265
2-[4-(trifluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55764655
1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazine;hydrochloride
CID 23133624

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde?
The IUPAC name of 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde (CID 121404733) is 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde.
What is the SMILES notation for 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde?
The canonical SMILES for 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde is O=CCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde?
The InChIKey is ROPACCZELZKCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-15(3-5-16)23-8-10-24(11-9-23)17-6-1-14(7-12-25)13-22-17/h1-6,12-13H,7-11H2.
What are the key properties of 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde?
2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde has a molecular weight of 365.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde is sourced from PubChem (CID 121404733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).