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

C22H29F3IN3O2 — CID 67183184

IUPAC1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCC1(I)C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3IN3O2/c1-20(26)19(31)28(11-2-10-27-12-9-21(7-8-21)18(30)15-27)13-14-29(20)17-5-3-16(4-6-17)22(23,24)25/h3-6,18,30H,2,7-15H2,1H3
InChIKeyQDEWCBVJJLDNSO-UHFFFAOYSA-N
MW551.39 g/mol
LogP3.74
Rot. Bonds5

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

1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one (PubChem CID 67183184) has the molecular formula C22H29F3IN3O2 and a molecular weight of 551.39 g/mol. Its IUPAC name is 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-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-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
PubChem CID67183184
Molecular FormulaC22H29F3IN3O2
Molecular Weight551.39 g/mol
Exact Mass551.13
IUPAC Name1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCC1(I)C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3IN3O2/c1-20(26)19(31)28(11-2-10-27-12-9-21(7-8-21)18(30)15-27)13-14-29(20)17-5-3-16(4-6-17)22(23,24)25/h3-6,18,30H,2,7-15H2,1H3
InChIKeyQDEWCBVJJLDNSO-UHFFFAOYSA-N
XLogP3.74
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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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-iodo-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-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one (CID 67183184) is 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-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-iodo-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-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one is CC1(I)C(=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-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one?
The InChIKey is QDEWCBVJJLDNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3IN3O2/c1-20(26)19(31)28(11-2-10-27-12-9-21(7-8-21)18(30)15-27)13-14-29(20)17-5-3-16(4-6-17)22(23,24)25/h3-6,18,30H,2,7-15H2,1H3.
What are the key properties of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one?
1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one has a molecular weight of 551.39 g/mol, XLogP of 3.74, 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-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 67183184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).