1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one

C24H43F2N3O — CID 176558121

IUPAC1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C2CCN(C3CCC(CC(C)CC)CC3)CC2(F)F)CC1
InChIInChI=1S/C24H43F2N3O/c1-4-6-23(30)28-15-13-27(14-16-28)22-11-12-29(18-24(22,25)26)21-9-7-20(8-10-21)17-19(3)5-2/h19-22H,4-18H2,1-3H3
InChIKeyGZDWJITUQATLEO-UHFFFAOYSA-N
MW427.62 g/mol
LogP4.64
Rot. Bonds7

About 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one

1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 176558121) has the molecular formula C24H43F2N3O and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID176558121
Molecular FormulaC24H43F2N3O
Molecular Weight427.62 g/mol
Exact Mass427.34
IUPAC Name1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C2CCN(C3CCC(CC(C)CC)CC3)CC2(F)F)CC1
InChIInChI=1S/C24H43F2N3O/c1-4-6-23(30)28-15-13-27(14-16-28)22-11-12-29(18-24(22,25)26)21-9-7-20(8-10-21)17-19(3)5-2/h19-22H,4-18H2,1-3H3
InChIKeyGZDWJITUQATLEO-UHFFFAOYSA-N
XLogP4.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one (CID 176558121) is 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C2CCN(C3CCC(CC(C)CC)CC3)CC2(F)F)CC1.
What is the InChIKey of 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is GZDWJITUQATLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F2N3O/c1-4-6-23(30)28-15-13-27(14-16-28)22-11-12-29(18-24(22,25)26)21-9-7-20(8-10-21)17-19(3)5-2/h19-22H,4-18H2,1-3H3.
What are the key properties of 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one?
1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 427.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-difluoro-1-[4-(2-methylbutyl)cyclohexyl]piperidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 176558121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).