1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine

C25H46F2N4 — CID 171748213

IUPAC1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)CC1(CN2CCC(F)(CN3CC(F)(CN4CCN(C(C)C)CC4)C3)CC2)CC1
InChIInChI=1S/C25H46F2N4/c1-21(2)15-23(5-6-23)16-28-9-7-24(26,8-10-28)17-30-19-25(27,20-30)18-29-11-13-31(14-12-29)22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyRPPJYYMLFLVXDL-UHFFFAOYSA-N
MW440.67 g/mol
LogP3.67
Rot. Bonds9

About 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine

1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine (PubChem CID 171748213) has the molecular formula C25H46F2N4 and a molecular weight of 440.67 g/mol. Its IUPAC name is 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine
PubChem CID171748213
Molecular FormulaC25H46F2N4
Molecular Weight440.67 g/mol
Exact Mass440.37
IUPAC Name1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)CC1(CN2CCC(F)(CN3CC(F)(CN4CCN(C(C)C)CC4)C3)CC2)CC1
InChIInChI=1S/C25H46F2N4/c1-21(2)15-23(5-6-23)16-28-9-7-24(26,8-10-28)17-30-19-25(27,20-30)18-29-11-13-31(14-12-29)22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyRPPJYYMLFLVXDL-UHFFFAOYSA-N
XLogP3.67
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine (CID 171748213) is 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine is CC(C)CC1(CN2CCC(F)(CN3CC(F)(CN4CCN(C(C)C)CC4)C3)CC2)CC1.
What is the InChIKey of 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is RPPJYYMLFLVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F2N4/c1-21(2)15-23(5-6-23)16-28-9-7-24(26,8-10-28)17-30-19-25(27,20-30)18-29-11-13-31(14-12-29)22(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 440.67 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-1-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 171748213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).