1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one

C23H31F3N2O3 — CID 159249472

IUPAC1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
SMILESO=C(CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)CC(F)(F)F
InChIInChI=1S/C23H31F3N2O3/c24-23(25,26)15-19(29)14-18-6-4-17(5-7-18)8-9-27-10-12-28(13-11-27)20-2-1-3-21-22(20)31-16-30-21/h1-3,17-18H,4-16H2
InChIKeyKVCJTOAUTQVVQS-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.65
Rot. Bonds7

About 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one

1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one (PubChem CID 159249472) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
PubChem CID159249472
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
SMILESO=C(CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)CC(F)(F)F
InChIInChI=1S/C23H31F3N2O3/c24-23(25,26)15-19(29)14-18-6-4-17(5-7-18)8-9-27-10-12-28(13-11-27)20-2-1-3-21-22(20)31-16-30-21/h1-3,17-18H,4-16H2
InChIKeyKVCJTOAUTQVVQS-UHFFFAOYSA-N
XLogP4.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one (CID 159249472) is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one is O=C(CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)CC(F)(F)F.
What is the InChIKey of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one?
The InChIKey is KVCJTOAUTQVVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c24-23(25,26)15-19(29)14-18-6-4-17(5-7-18)8-9-27-10-12-28(13-11-27)20-2-1-3-21-22(20)31-16-30-21/h1-3,17-18H,4-16H2.
What are the key properties of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one?
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 440.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 159249472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).