1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine

C22H31F2N3O — CID 154575633

IUPAC1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
SMILESCC(c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1
InChIInChI=1S/C22H31F2N3O/c1-18(21-6-5-19(23)17-22(21)24)27-10-7-20(8-11-27)28-16-4-3-9-26-14-12-25(2)13-15-26/h5-6,17-18,20H,7-16H2,1-2H3
InChIKeyJCIGRLYOOATCHY-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine

1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine (PubChem CID 154575633) has the molecular formula C22H31F2N3O and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
PubChem CID154575633
Molecular FormulaC22H31F2N3O
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
SMILESCC(c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1
InChIInChI=1S/C22H31F2N3O/c1-18(21-6-5-19(23)17-22(21)24)27-10-7-20(8-11-27)28-16-4-3-9-26-14-12-25(2)13-15-26/h5-6,17-18,20H,7-16H2,1-2H3
InChIKeyJCIGRLYOOATCHY-UHFFFAOYSA-N
XLogP2.76
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine (CID 154575633) is 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine is CC(c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1.
What is the InChIKey of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
The InChIKey is JCIGRLYOOATCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O/c1-18(21-6-5-19(23)17-22(21)24)27-10-7-20(8-11-27)28-16-4-3-9-26-14-12-25(2)13-15-26/h5-6,17-18,20H,7-16H2,1-2H3.
What are the key properties of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine has a molecular weight of 391.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine is sourced from PubChem (CID 154575633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).