1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone

C24H27ClF3N3O3 — CID 155921749

IUPAC1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(C(F)(F)F)c4)CC3)CC21
InChIInChI=1S/C24H27ClF3N3O3/c1-22(2)17-10-23(13-33-21(17)16-9-15(25)3-4-18(16)34-22)5-7-31(8-6-23)20(32)12-30-11-19(29-14-30)24(26,27)28/h3-4,9,11,14,17,21H,5-8,10,12-13H2,1-2H3
InChIKeyCEQOAHGSAFBBQG-UHFFFAOYSA-N
MW497.95 g/mol
LogP5.11
Rot. Bonds2

About 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone

1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone (PubChem CID 155921749) has the molecular formula C24H27ClF3N3O3 and a molecular weight of 497.95 g/mol. Its IUPAC name is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone
PubChem CID155921749
Molecular FormulaC24H27ClF3N3O3
Molecular Weight497.95 g/mol
Exact Mass497.17
IUPAC Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(C(F)(F)F)c4)CC3)CC21
InChIInChI=1S/C24H27ClF3N3O3/c1-22(2)17-10-23(13-33-21(17)16-9-15(25)3-4-18(16)34-22)5-7-31(8-6-23)20(32)12-30-11-19(29-14-30)24(26,27)28/h3-4,9,11,14,17,21H,5-8,10,12-13H2,1-2H3
InChIKeyCEQOAHGSAFBBQG-UHFFFAOYSA-N
XLogP5.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.95
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone?
The IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone (CID 155921749) is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone.
What is the SMILES notation for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone?
The canonical SMILES for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(C(F)(F)F)c4)CC3)CC21.
What is the InChIKey of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone?
The InChIKey is CEQOAHGSAFBBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N3O3/c1-22(2)17-10-23(13-33-21(17)16-9-15(25)3-4-18(16)34-22)5-7-31(8-6-23)20(32)12-30-11-19(29-14-30)24(26,27)28/h3-4,9,11,14,17,21H,5-8,10,12-13H2,1-2H3.
What are the key properties of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone?
1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone has a molecular weight of 497.95 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethanone is sourced from PubChem (CID 155921749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).