8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C24H23F6N3O3 — CID 18401628

IUPAC8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-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)N(CCO)CN2c1ccccc1
InChIInChI=1S/C24H23F6N3O3/c25-23(26,27)17-12-16(13-18(14-17)24(28,29)30)20(35)31-8-6-22(7-9-31)21(36)32(10-11-34)15-33(22)19-4-2-1-3-5-19/h1-5,12-14,34H,6-11,15H2
InChIKeyILOKPPDUCIXDGM-UHFFFAOYSA-N
MW515.45 g/mol
LogP4.00
Rot. Bonds4

About 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 18401628) has the molecular formula C24H23F6N3O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID18401628
Molecular FormulaC24H23F6N3O3
Molecular Weight515.45 g/mol
Exact Mass515.16
IUPAC Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-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)N(CCO)CN2c1ccccc1
InChIInChI=1S/C24H23F6N3O3/c25-23(26,27)17-12-16(13-18(14-17)24(28,29)30)20(35)31-8-6-22(7-9-31)21(36)32(10-11-34)15-33(22)19-4-2-1-3-5-19/h1-5,12-14,34H,6-11,15H2
InChIKeyILOKPPDUCIXDGM-UHFFFAOYSA-N
XLogP4.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 18401682
N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 3431759
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18401665
dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate
CID 87855059
2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
CID 4986448
N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4258349
8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10188158
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3901695
3-methyl-8-[3-methyl-5-(trifluoromethyl)benzoyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59872168
2-[8-(naphthalene-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3614931
N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771974
8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione
CID 87854094

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 18401628) is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-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)N(CCO)CN2c1ccccc1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ILOKPPDUCIXDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O3/c25-23(26,27)17-12-16(13-18(14-17)24(28,29)30)20(35)31-8-6-22(7-9-31)21(36)32(10-11-34)15-33(22)19-4-2-1-3-5-19/h1-5,12-14,34H,6-11,15H2.
What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 515.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 18401628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).