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

C23H28F4N2O4 — CID 87677242

IUPAC3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CCN(c2ccoc2C=O)CC1)C(F)(F)F
InChIInChI=1S/C23H28F4N2O4/c1-21(2,17-12-16(24)4-5-19(17)32-3)14-22(31,23(25,26)27)15-28-7-9-29(10-8-28)18-6-11-33-20(18)13-30/h4-6,11-13,31H,7-10,14-15H2,1-3H3
InChIKeyJKIVOXWDEVOTRP-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.02
Rot. Bonds8

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

3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde (PubChem CID 87677242) has the molecular formula C23H28F4N2O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
PubChem CID87677242
Molecular FormulaC23H28F4N2O4
Molecular Weight472.48 g/mol
Exact Mass472.20
IUPAC Name3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CCN(c2ccoc2C=O)CC1)C(F)(F)F
InChIInChI=1S/C23H28F4N2O4/c1-21(2,17-12-16(24)4-5-19(17)32-3)14-22(31,23(25,26)27)15-28-7-9-29(10-8-28)18-6-11-33-20(18)13-30/h4-6,11-13,31H,7-10,14-15H2,1-3H3
InChIKeyJKIVOXWDEVOTRP-UHFFFAOYSA-N
XLogP4.02
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
The IUPAC name of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde (CID 87677242) is 3-[4-[4-(5-fluoro-2-methoxyphenyl)-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-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
The canonical SMILES for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde is COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCN(c2ccoc2C=O)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
The InChIKey is JKIVOXWDEVOTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N2O4/c1-21(2,17-12-16(24)4-5-19(17)32-3)14-22(31,23(25,26)27)15-28-7-9-29(10-8-28)18-6-11-33-20(18)13-30/h4-6,11-13,31H,7-10,14-15H2,1-3H3.
What are the key properties of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde?
3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde has a molecular weight of 472.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87677242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).