1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one

C22H30F3N3O2 — CID 66783366

IUPAC1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCC1C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H30F3N3O2/c1-16-20(30)27(11-2-10-26-12-9-21(7-8-21)19(29)15-26)13-14-28(16)18-5-3-17(4-6-18)22(23,24)25/h3-6,16,19,29H,2,7-15H2,1H3
InChIKeyJAJPDRDHRUDECX-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.98
Rot. Bonds5

About 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one

1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one (PubChem CID 66783366) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
PubChem CID66783366
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCC1C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H30F3N3O2/c1-16-20(30)27(11-2-10-26-12-9-21(7-8-21)19(29)15-26)13-14-28(16)18-5-3-17(4-6-18)22(23,24)25/h3-6,16,19,29H,2,7-15H2,1H3
InChIKeyJAJPDRDHRUDECX-UHFFFAOYSA-N
XLogP2.98
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one?
The IUPAC name of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one (CID 66783366) is 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one.
What is the SMILES notation for 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one?
The canonical SMILES for 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one is CC1C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one?
The InChIKey is JAJPDRDHRUDECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c1-16-20(30)27(11-2-10-26-12-9-21(7-8-21)19(29)15-26)13-14-28(16)18-5-3-17(4-6-18)22(23,24)25/h3-6,16,19,29H,2,7-15H2,1H3.
What are the key properties of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one?
1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one has a molecular weight of 425.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 66783366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).