3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde

C22H26F4N2O4 — CID 87675448

IUPAC3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
SMILESCC(C)(CC(O)(CN1CCN(c2ccoc2C=O)CC1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H26F4N2O4/c1-20(2,16-11-15(23)3-4-18(16)30)13-21(31,22(24,25)26)14-27-6-8-28(9-7-27)17-5-10-32-19(17)12-29/h3-5,10-12,30-31H,6-9,13-14H2,1-2H3
InChIKeyPKTWLCNVMNFJEQ-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.72
Rot. Bonds7

About 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde

3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde (PubChem CID 87675448) has the molecular formula C22H26F4N2O4 and a molecular weight of 458.45 g/mol. Its IUPAC name is 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
PubChem CID87675448
Molecular FormulaC22H26F4N2O4
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
SMILESCC(C)(CC(O)(CN1CCN(c2ccoc2C=O)CC1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H26F4N2O4/c1-20(2,16-11-15(23)3-4-18(16)30)13-21(31,22(24,25)26)14-27-6-8-28(9-7-27)17-5-10-32-19(17)12-29/h3-5,10-12,30-31H,6-9,13-14H2,1-2H3
InChIKeyPKTWLCNVMNFJEQ-UHFFFAOYSA-N
XLogP3.72
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
The IUPAC name of 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde (CID 87675448) is 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde.
What is the SMILES notation for 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
The canonical SMILES for 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde is CC(C)(CC(O)(CN1CCN(c2ccoc2C=O)CC1)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
The InChIKey is PKTWLCNVMNFJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O4/c1-20(2,16-11-15(23)3-4-18(16)30)13-21(31,22(24,25)26)14-27-6-8-28(9-7-27)17-5-10-32-19(17)12-29/h3-5,10-12,30-31H,6-9,13-14H2,1-2H3.
What are the key properties of 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde has a molecular weight of 458.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87675448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).