6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde

C23H24F4N2O3S — CID 88965296

IUPAC6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde
SMILESCCC1CN(c2ccc(C(F)(F)F)cc2F)CCN1S(=O)(=O)c1ccc2c(c1)C(C=O)CC2
InChIInChI=1S/C23H24F4N2O3S/c1-2-18-13-28(22-8-6-17(11-21(22)24)23(25,26)27)9-10-29(18)33(31,32)19-7-5-15-3-4-16(14-30)20(15)12-19/h5-8,11-12,14,16,18H,2-4,9-10,13H2,1H3
InChIKeyJZBKRCZIMNPBBF-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.36
Rot. Bonds5

About 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde

6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde (PubChem CID 88965296) has the molecular formula C23H24F4N2O3S and a molecular weight of 484.52 g/mol. Its IUPAC name is 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde.

Molecular Properties

Compound Name6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde
PubChem CID88965296
Molecular FormulaC23H24F4N2O3S
Molecular Weight484.52 g/mol
Exact Mass484.14
IUPAC Name6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde
SMILESCCC1CN(c2ccc(C(F)(F)F)cc2F)CCN1S(=O)(=O)c1ccc2c(c1)C(C=O)CC2
InChIInChI=1S/C23H24F4N2O3S/c1-2-18-13-28(22-8-6-17(11-21(22)24)23(25,26)27)9-10-29(18)33(31,32)19-7-5-15-3-4-16(14-30)20(15)12-19/h5-8,11-12,14,16,18H,2-4,9-10,13H2,1H3
InChIKeyJZBKRCZIMNPBBF-UHFFFAOYSA-N
XLogP4.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde?
The IUPAC name of 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde (CID 88965296) is 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde.
What is the SMILES notation for 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde?
The canonical SMILES for 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde is CCC1CN(c2ccc(C(F)(F)F)cc2F)CCN1S(=O)(=O)c1ccc2c(c1)C(C=O)CC2.
What is the InChIKey of 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde?
The InChIKey is JZBKRCZIMNPBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O3S/c1-2-18-13-28(22-8-6-17(11-21(22)24)23(25,26)27)9-10-29(18)33(31,32)19-7-5-15-3-4-16(14-30)20(15)12-19/h5-8,11-12,14,16,18H,2-4,9-10,13H2,1H3.
What are the key properties of 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde?
6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde has a molecular weight of 484.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde is sourced from PubChem (CID 88965296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).