3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one

C40H36F6N4O4 — CID 159413757

IUPAC3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
SMILESCC1CCCC(OC(F)(F)F)C12N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(N6)C(C)CCCC4OC(F)(F)F)=C3O)ccc3cccc(c13)N2
InChIInChI=1S/C40H36F6N4O4/c1-19-7-3-13-27(53-39(41,42)43)37(19)47-25-11-5-9-21-15-17-23(33(49-37)29(21)25)31-35(51)32(36(31)52)24-18-16-22-10-6-12-26-30(22)34(24)50-38(48-26)20(2)8-4-14-28(38)54-40(44,45)46/h5-6,9-12,15-20,27-28,47-49,51H,3-4,7-8,13-14H2,1-2H3
InChIKeyVUIUTQJTKGTYDI-UHFFFAOYSA-N
MW750.74 g/mol
LogP8.42
Rot. Bonds3

About 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one

3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one (PubChem CID 159413757) has the molecular formula C40H36F6N4O4 and a molecular weight of 750.74 g/mol. Its IUPAC name is 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
PubChem CID159413757
Molecular FormulaC40H36F6N4O4
Molecular Weight750.74 g/mol
Exact Mass750.26
IUPAC Name3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
SMILESCC1CCCC(OC(F)(F)F)C12N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(N6)C(C)CCCC4OC(F)(F)F)=C3O)ccc3cccc(c13)N2
InChIInChI=1S/C40H36F6N4O4/c1-19-7-3-13-27(53-39(41,42)43)37(19)47-25-11-5-9-21-15-17-23(33(49-37)29(21)25)31-35(51)32(36(31)52)24-18-16-22-10-6-12-26-30(22)34(24)50-38(48-26)20(2)8-4-14-28(38)54-40(44,45)46/h5-6,9-12,15-20,27-28,47-49,51H,3-4,7-8,13-14H2,1-2H3
InChIKeyVUIUTQJTKGTYDI-UHFFFAOYSA-N
XLogP8.42
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.74
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-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 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one (CID 159413757) is 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one is CC1CCCC(OC(F)(F)F)C12N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(N6)C(C)CCCC4OC(F)(F)F)=C3O)ccc3cccc(c13)N2.
What is the InChIKey of 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
The InChIKey is VUIUTQJTKGTYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F6N4O4/c1-19-7-3-13-27(53-39(41,42)43)37(19)47-25-11-5-9-21-15-17-23(33(49-37)29(21)25)31-35(51)32(36(31)52)24-18-16-22-10-6-12-26-30(22)34(24)50-38(48-26)20(2)8-4-14-28(38)54-40(44,45)46/h5-6,9-12,15-20,27-28,47-49,51H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one has a molecular weight of 750.74 g/mol, XLogP of 8.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2'-methyl-6'-(trifluoromethoxy)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[2'-methyl-6'-(trifluoromethoxy)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 159413757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).