2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal

C26H39F3N4O4S — CID 174594052

IUPAC2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal
SMILESCN1CCC(N2CCN(C(C=O)COC(C3CCCCN3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H39F3N4O4S/c1-31-11-8-21(9-12-31)32-13-15-33(16-14-32)22(18-34)19-37-25(24-7-2-3-10-30-24)38(35,36)23-6-4-5-20(17-23)26(27,28)29/h4-6,17-18,21-22,24-25,30H,2-3,7-16,19H2,1H3
InChIKeyHDYRHPYQWKAWTH-UHFFFAOYSA-N
MW560.68 g/mol
LogP2.24
Rot. Bonds9

About 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal

2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal (PubChem CID 174594052) has the molecular formula C26H39F3N4O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal
PubChem CID174594052
Molecular FormulaC26H39F3N4O4S
Molecular Weight560.68 g/mol
Exact Mass560.26
IUPAC Name2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal
SMILESCN1CCC(N2CCN(C(C=O)COC(C3CCCCN3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H39F3N4O4S/c1-31-11-8-21(9-12-31)32-13-15-33(16-14-32)22(18-34)19-37-25(24-7-2-3-10-30-24)38(35,36)23-6-4-5-20(17-23)26(27,28)29/h4-6,17-18,21-22,24-25,30H,2-3,7-16,19H2,1H3
InChIKeyHDYRHPYQWKAWTH-UHFFFAOYSA-N
XLogP2.24
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
CID 68777020
1-[4-[3-(Dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
CID 68778893

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal?
The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal (CID 174594052) is 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal.
What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal?
The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal is CN1CCC(N2CCN(C(C=O)COC(C3CCCCN3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal?
The InChIKey is HDYRHPYQWKAWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N4O4S/c1-31-11-8-21(9-12-31)32-13-15-33(16-14-32)22(18-34)19-37-25(24-7-2-3-10-30-24)38(35,36)23-6-4-5-20(17-23)26(27,28)29/h4-6,17-18,21-22,24-25,30H,2-3,7-16,19H2,1H3.
What are the key properties of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal?
2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal has a molecular weight of 560.68 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal is sourced from PubChem (CID 174594052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).