(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one

C40H36F6N4O2 — CID 159771736

IUPAC(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
SMILESCC1CC(C(F)(F)F)CC2(C1)N=c1/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)CC(C(F)(F)F)C4)N6)=C3O)ccc3cccc(c13)N2
InChIInChI=1S/C40H36F6N4O2/c1-19-13-23(39(41,42)43)17-37(15-19)47-27-7-3-5-21-9-11-25(33(49-37)29(21)27)31-35(51)32(36(31)52)26-12-10-22-6-4-8-28-30(22)34(26)50-38(48-28)16-20(2)14-24(18-38)40(44,45)46/h3-12,19-20,23-24,47-49,51H,13-18H2,1-2H3/b32-26+
InChIKeyKVMLYOTXVWGTFD-HMZBKAONSA-N
MW718.74 g/mol
LogP8.97
Rot. Bonds1

About (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one

(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one (PubChem CID 159771736) has the molecular formula C40H36F6N4O2 and a molecular weight of 718.74 g/mol. Its IUPAC name is (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
PubChem CID159771736
Molecular FormulaC40H36F6N4O2
Molecular Weight718.74 g/mol
Exact Mass718.27
IUPAC Name(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
SMILESCC1CC(C(F)(F)F)CC2(C1)N=c1/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)CC(C(F)(F)F)C4)N6)=C3O)ccc3cccc(c13)N2
InChIInChI=1S/C40H36F6N4O2/c1-19-13-23(39(41,42)43)17-37(15-19)47-27-7-3-5-21-9-11-25(33(49-37)29(21)27)31-35(51)32(36(31)52)26-12-10-22-6-4-8-28-30(22)34(26)50-38(48-28)16-20(2)14-24(18-38)40(44,45)46/h3-12,19-20,23-24,47-49,51H,13-18H2,1-2H3/b32-26+
InChIKeyKVMLYOTXVWGTFD-HMZBKAONSA-N
XLogP8.97
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.74
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one (CID 159771736) is (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one is CC1CC(C(F)(F)F)CC2(C1)N=c1/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)CC(C(F)(F)F)C4)N6)=C3O)ccc3cccc(c13)N2.
What is the InChIKey of (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
The InChIKey is KVMLYOTXVWGTFD-HMZBKAONSA-N. The full InChI is InChI=1S/C40H36F6N4O2/c1-19-13-23(39(41,42)43)17-37(15-19)47-27-7-3-5-21-9-11-25(33(49-37)29(21)27)31-35(51)32(36(31)52)26-12-10-22-6-4-8-28-30(22)34(26)50-38(48-28)16-20(2)14-24(18-38)40(44,45)46/h3-12,19-20,23-24,47-49,51H,13-18H2,1-2H3/b32-26+.
What are the key properties of (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one?
(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one has a molecular weight of 718.74 g/mol, XLogP of 8.97, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 159771736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).