8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H23F6N3O4 — CID 87855042

IUPAC8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccccc1N1C(=O)N(c2ccco2)C(=O)C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2C
InChIInChI=1S/C28H23F6N3O4/c1-16-6-3-4-7-21(16)37-25(40)36(22-8-5-11-41-22)24(39)26(37)9-10-35(15-17(26)2)23(38)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h3-8,11-14,17H,9-10,15H2,1-2H3
InChIKeyXMYYYISYWKVHKL-UHFFFAOYSA-N
MW579.50 g/mol
LogP6.52
Rot. Bonds3

About 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 87855042) has the molecular formula C28H23F6N3O4 and a molecular weight of 579.50 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID87855042
Molecular FormulaC28H23F6N3O4
Molecular Weight579.50 g/mol
Exact Mass579.16
IUPAC Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccccc1N1C(=O)N(c2ccco2)C(=O)C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2C
InChIInChI=1S/C28H23F6N3O4/c1-16-6-3-4-7-21(16)37-25(40)36(22-8-5-11-41-22)24(39)26(37)9-10-35(15-17(26)2)23(38)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h3-8,11-14,17H,9-10,15H2,1-2H3
InChIKeyXMYYYISYWKVHKL-UHFFFAOYSA-N
XLogP6.52
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

8-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18401679
8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 10303924
3-methyl-8-[3-methyl-5-(trifluoromethyl)benzoyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59872168
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one
CID 59872169
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10303456
8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 87854856
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 87855042) is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccccc1N1C(=O)N(c2ccco2)C(=O)C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2C.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XMYYYISYWKVHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O4/c1-16-6-3-4-7-21(16)37-25(40)36(22-8-5-11-41-22)24(39)26(37)9-10-35(15-17(26)2)23(38)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h3-8,11-14,17H,9-10,15H2,1-2H3.
What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 579.50 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 87855042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).