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

C28H24F6N4O4 — CID 18401679

IUPAC8-[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
SMILESCc1cc(CN2C(=O)N(c3ccccc3C)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)no1
InChIInChI=1S/C28H24F6N4O4/c1-16-5-3-4-6-22(16)38-25(41)37(15-21-11-17(2)42-35-21)24(40)26(38)7-9-36(10-8-26)23(39)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h3-6,11-14H,7-10,15H2,1-2H3
InChIKeySWVQHIPKAMLZDO-UHFFFAOYSA-N
MW594.51 g/mol
LogP5.97
Rot. Bonds4

About 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

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 (PubChem CID 18401679) has the molecular formula C28H24F6N4O4 and a molecular weight of 594.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID18401679
Molecular FormulaC28H24F6N4O4
Molecular Weight594.51 g/mol
Exact Mass594.17
IUPAC Name8-[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
SMILESCc1cc(CN2C(=O)N(c3ccccc3C)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)no1
InChIInChI=1S/C28H24F6N4O4/c1-16-5-3-4-6-22(16)38-25(41)37(15-21-11-17(2)42-35-21)24(40)26(38)7-9-36(10-8-26)23(39)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h3-6,11-14H,7-10,15H2,1-2H3
InChIKeySWVQHIPKAMLZDO-UHFFFAOYSA-N
XLogP5.97
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 86584187
3-methyl-8-[3-methyl-5-(trifluoromethyl)benzoyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59872168
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
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110646494
2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 18401682
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18401628
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
2-methyl-4-(2-methylphenyl)-8-[3-methyl-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]dec-3-en-1-one
CID 59872169
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
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78897275

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2C(=O)N(c3ccccc3C)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)no1.
What is the InChIKey of 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?
The InChIKey is SWVQHIPKAMLZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O4/c1-16-5-3-4-6-22(16)38-25(41)37(15-21-11-17(2)42-35-21)24(40)26(38)7-9-36(10-8-26)23(39)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h3-6,11-14H,7-10,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 594.51 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18401679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).