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

C29H27F4NO2 — CID 90757408

IUPAC4-(4-fluorophenyl)-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(c2ccc(F)cc2)C2C(=O)CC3(CCC3)CC2=N1
InChIInChI=1S/C29H27F4NO2/c1-16(2)26-25(27(36)18-4-8-19(9-5-18)29(31,32)33)23(17-6-10-20(30)11-7-17)24-21(34-26)14-28(12-3-13-28)15-22(24)35/h4-11,16,23-24H,3,12-15H2,1-2H3
InChIKeyBJTHAPDEXATTBZ-UHFFFAOYSA-N
MW497.53 g/mol
LogP7.33
Rot. Bonds4

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

4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 90757408) has the molecular formula C29H27F4NO2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID90757408
Molecular FormulaC29H27F4NO2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name4-(4-fluorophenyl)-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(c2ccc(F)cc2)C2C(=O)CC3(CCC3)CC2=N1
InChIInChI=1S/C29H27F4NO2/c1-16(2)26-25(27(36)18-4-8-19(9-5-18)29(31,32)33)23(17-6-10-20(30)11-7-17)24-21(34-26)14-28(12-3-13-28)15-22(24)35/h4-11,16,23-24H,3,12-15H2,1-2H3
InChIKeyBJTHAPDEXATTBZ-UHFFFAOYSA-N
XLogP7.33
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 57.33
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
8-(4-Fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one
CID 21133254
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-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-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 90757408) is 4-(4-fluorophenyl)-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-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 4-(4-fluorophenyl)-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(c2ccc(F)cc2)C2C(=O)CC3(CCC3)CC2=N1.
What is the InChIKey of 4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is BJTHAPDEXATTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO2/c1-16(2)26-25(27(36)18-4-8-19(9-5-18)29(31,32)33)23(17-6-10-20(30)11-7-17)24-21(34-26)14-28(12-3-13-28)15-22(24)35/h4-11,16,23-24H,3,12-15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 497.53 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 90757408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).