1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one

C20H36F2N4O — CID 176559863

IUPAC1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCCN1CCC(N2CC(N3CCN(C(=O)C(C)CC)CC3)C2)C(F)(F)C1
InChIInChI=1S/C20H36F2N4O/c1-4-7-23-8-6-18(20(21,22)15-23)26-13-17(14-26)24-9-11-25(12-10-24)19(27)16(3)5-2/h16-18H,4-15H2,1-3H3
InChIKeyODGNIAULQPZOEJ-UHFFFAOYSA-N
MW386.53 g/mol
LogP1.98
Rot. Bonds6

About 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one

1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 176559863) has the molecular formula C20H36F2N4O and a molecular weight of 386.53 g/mol. Its IUPAC name is 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID176559863
Molecular FormulaC20H36F2N4O
Molecular Weight386.53 g/mol
Exact Mass386.29
IUPAC Name1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCCN1CCC(N2CC(N3CCN(C(=O)C(C)CC)CC3)C2)C(F)(F)C1
InChIInChI=1S/C20H36F2N4O/c1-4-7-23-8-6-18(20(21,22)15-23)26-13-17(14-26)24-9-11-25(12-10-24)19(27)16(3)5-2/h16-18H,4-15H2,1-3H3
InChIKeyODGNIAULQPZOEJ-UHFFFAOYSA-N
XLogP1.98
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one (CID 176559863) is 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one is CCCN1CCC(N2CC(N3CCN(C(=O)C(C)CC)CC3)C2)C(F)(F)C1.
What is the InChIKey of 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is ODGNIAULQPZOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2N4O/c1-4-7-23-8-6-18(20(21,22)15-23)26-13-17(14-26)24-9-11-25(12-10-24)19(27)16(3)5-2/h16-18H,4-15H2,1-3H3.
What are the key properties of 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one?
1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 386.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,3-difluoro-1-propylpiperidin-4-yl)azetidin-3-yl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 176559863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).