8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one

C23H20F6IN3O2 — CID 87855022

IUPAC8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)NCN2C(I)c1ccccc1
InChIInChI=1S/C23H20F6IN3O2/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(34)32-8-6-21(7-9-32)20(35)31-13-33(21)18(30)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,31,35)
InChIKeyLJBQTGMANWXTIT-UHFFFAOYSA-N
MW611.32 g/mol
LogP5.22
Rot. Bonds3

About 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one

8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 87855022) has the molecular formula C23H20F6IN3O2 and a molecular weight of 611.32 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID87855022
Molecular FormulaC23H20F6IN3O2
Molecular Weight611.32 g/mol
Exact Mass611.05
IUPAC Name8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)NCN2C(I)c1ccccc1
InChIInChI=1S/C23H20F6IN3O2/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(34)32-8-6-21(7-9-32)20(35)31-13-33(21)18(30)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,31,35)
InChIKeyLJBQTGMANWXTIT-UHFFFAOYSA-N
XLogP5.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 87855022) is 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)NCN2C(I)c1ccccc1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is LJBQTGMANWXTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6IN3O2/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(34)32-8-6-21(7-9-32)20(35)31-13-33(21)18(30)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,31,35).
What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 611.32 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-[iodo(phenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 87855022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).