1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde

C26H23F4N3O2 — CID 87581227

IUPAC1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde
SMILESFc1ccc(OCC#Cc2ccc(N3CCNCC3)nc2)cc1.O=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18FN3O.C8H5F3O/c19-16-4-6-17(7-5-16)23-13-1-2-15-3-8-18(21-14-15)22-11-9-20-10-12-22;9-8(10,11)7-4-2-1-3-6(7)5-12/h3-8,14,20H,9-13H2;1-5H
InChIKeyJLSSHQQUQPWULH-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.58
Rot. Bonds4

About 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde

1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde (PubChem CID 87581227) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde
PubChem CID87581227
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Name1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde
SMILESFc1ccc(OCC#Cc2ccc(N3CCNCC3)nc2)cc1.O=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18FN3O.C8H5F3O/c19-16-4-6-17(7-5-16)23-13-1-2-15-3-8-18(21-14-15)22-11-9-20-10-12-22;9-8(10,11)7-4-2-1-3-6(7)5-12/h3-8,14,20H,9-13H2;1-5H
InChIKeyJLSSHQQUQPWULH-UHFFFAOYSA-N
XLogP4.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde (CID 87581227) is 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde is Fc1ccc(OCC#Cc2ccc(N3CCNCC3)nc2)cc1.O=Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde?
The InChIKey is JLSSHQQUQPWULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O.C8H5F3O/c19-16-4-6-17(7-5-16)23-13-1-2-15-3-8-18(21-14-15)22-11-9-20-10-12-22;9-8(10,11)7-4-2-1-3-6(7)5-12/h3-8,14,20H,9-13H2;1-5H.
What are the key properties of 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde?
1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde has a molecular weight of 485.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87581227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).