8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C28H26F6N6O4 — CID 18401674

IUPAC8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1nc(OC)nc(N2CN(c3ccccc3C)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)n1
InChIInChI=1S/C28H26F6N6O4/c1-16-6-4-5-7-20(16)40-15-39(23-35-24(43-2)37-25(36-23)44-3)22(42)26(40)8-10-38(11-9-26)21(41)17-12-18(27(29,30)31)14-19(13-17)28(32,33)34/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyHAUMWMBCRXTJSJ-UHFFFAOYSA-N
MW624.54 g/mol
LogP4.72
Rot. Bonds5

About 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 18401674) has the molecular formula C28H26F6N6O4 and a molecular weight of 624.54 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID18401674
Molecular FormulaC28H26F6N6O4
Molecular Weight624.54 g/mol
Exact Mass624.19
IUPAC Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1nc(OC)nc(N2CN(c3ccccc3C)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)n1
InChIInChI=1S/C28H26F6N6O4/c1-16-6-4-5-7-20(16)40-15-39(23-35-24(43-2)37-25(36-23)44-3)22(42)26(40)8-10-38(11-9-26)21(41)17-12-18(27(29,30)31)14-19(13-17)28(32,33)34/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyHAUMWMBCRXTJSJ-UHFFFAOYSA-N
XLogP4.72
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 18401674) is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is COc1nc(OC)nc(N2CN(c3ccccc3C)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)n1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HAUMWMBCRXTJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N6O4/c1-16-6-4-5-7-20(16)40-15-39(23-35-24(43-2)37-25(36-23)44-3)22(42)26(40)8-10-38(11-9-26)21(41)17-12-18(27(29,30)31)14-19(13-17)28(32,33)34/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 624.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 18401674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).