4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one

C29H28F3NO2 — CID 91186894

IUPAC4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(c2ccccc2)C2C(=O)CC3(CCC3)CC2=N1
InChIInChI=1S/C29H28F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h3-5,7-12,17,23-24H,6,13-16H2,1-2H3
InChIKeyANVMEBZNPKHLFI-UHFFFAOYSA-N
MW479.54 g/mol
LogP7.19
Rot. Bonds4

About 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one

4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 91186894) has the molecular formula C29H28F3NO2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID91186894
Molecular FormulaC29H28F3NO2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(c2ccccc2)C2C(=O)CC3(CCC3)CC2=N1
InChIInChI=1S/C29H28F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h3-5,7-12,17,23-24H,6,13-16H2,1-2H3
InChIKeyANVMEBZNPKHLFI-UHFFFAOYSA-N
XLogP7.19
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78429564
4-(4-Fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 12086853
9-[3-Fluoro-4-(trifluoromethyl)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 53994009
2-Cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
CID 54043277
3,3,6,6-Tetramethyl-9-(2,4,6-trifluorophenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54235360
9-(3,4-Difluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54496319
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 54500229
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 57227122
4-Cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988645
4-Phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988651
9-(3-Fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78432478
2-Cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 90706024

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 91186894) is 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is CC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(c2ccccc2)C2C(=O)CC3(CCC3)CC2=N1.
What is the InChIKey of 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is ANVMEBZNPKHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h3-5,7-12,17,23-24H,6,13-16H2,1-2H3.
What are the key properties of 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 479.54 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 91186894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).