3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde

C20H18F3N3O2 — CID 87581326

IUPAC3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cccc(N2CCN(c3ccc(C#CCO)cn3)CC2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)19-16(14-28)4-1-5-17(19)25-8-10-26(11-9-25)18-7-6-15(13-24-18)3-2-12-27/h1,4-7,13-14,27H,8-12H2
InChIKeyCPXPEDJOMNBTCY-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.58
Rot. Bonds3

About 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde

3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde (PubChem CID 87581326) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
PubChem CID87581326
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cccc(N2CCN(c3ccc(C#CCO)cn3)CC2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)19-16(14-28)4-1-5-17(19)25-8-10-26(11-9-25)18-7-6-15(13-24-18)3-2-12-27/h1,4-7,13-14,27H,8-12H2
InChIKeyCPXPEDJOMNBTCY-UHFFFAOYSA-N
XLogP2.58
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.58
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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Related Compounds

1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde
CID 87581227
3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
CID 87781803
trimethyl-[2-[6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]ethynyl]silane
CID 141208592
5-(3-hydroxyprop-1-ynyl)pyridine-2-carbaldehyde
CID 169484844
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 169485289
(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid
CID 170873040
[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766780
6-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817691
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766734
N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide
CID 73002357
6-(4-phenylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80638888
[4-[5-[2-(1-hydroxycyclopentyl)ethynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766766

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde (CID 87581326) is 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde is O=Cc1cccc(N2CCN(c3ccc(C#CCO)cn3)CC2)c1C(F)(F)F.
What is the InChIKey of 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is CPXPEDJOMNBTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c21-20(22,23)19-16(14-28)4-1-5-17(19)25-8-10-26(11-9-25)18-7-6-15(13-24-18)3-2-12-27/h1,4-7,13-14,27H,8-12H2.
What are the key properties of 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 389.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87581326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).