4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde

C24H26F3N3O2 — CID 87581950

IUPAC4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
SMILESC#CN1C=CC=CC1(C1CN(c2ccc(C=O)c(C(F)(F)F)c2)CCN1)C1(O)CCCC1
InChIInChI=1S/C24H26F3N3O2/c1-2-30-13-6-5-11-23(30,22(32)9-3-4-10-22)21-16-29(14-12-28-21)19-8-7-18(17-31)20(15-19)24(25,26)27/h1,5-8,11,13,15,17,21,28,32H,3-4,9-10,12,14,16H2
InChIKeyZYQQJAHOWQNOAJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.32
Rot. Bonds4

About 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde

4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde (PubChem CID 87581950) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
PubChem CID87581950
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
SMILESC#CN1C=CC=CC1(C1CN(c2ccc(C=O)c(C(F)(F)F)c2)CCN1)C1(O)CCCC1
InChIInChI=1S/C24H26F3N3O2/c1-2-30-13-6-5-11-23(30,22(32)9-3-4-10-22)21-16-29(14-12-28-21)19-8-7-18(17-31)20(15-19)24(25,26)27/h1,5-8,11,13,15,17,21,28,32H,3-4,9-10,12,14,16H2
InChIKeyZYQQJAHOWQNOAJ-UHFFFAOYSA-N
XLogP3.32
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
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 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde (CID 87581950) is 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde is C#CN1C=CC=CC1(C1CN(c2ccc(C=O)c(C(F)(F)F)c2)CCN1)C1(O)CCCC1.
What is the InChIKey of 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is ZYQQJAHOWQNOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-2-30-13-6-5-11-23(30,22(32)9-3-4-10-22)21-16-29(14-12-28-21)19-8-7-18(17-31)20(15-19)24(25,26)27/h1,5-8,11,13,15,17,21,28,32H,3-4,9-10,12,14,16H2.
What are the key properties of 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 445.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-ethynyl-2-(1-hydroxycyclopentyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87581950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).