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

C28H32F3NO2 — CID 59988631

IUPAC2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1C2=C(CC3(CCC3)CC2=O)NC(C2CCCC2)=C1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3NO2/c1-16(2)22-23-20(14-27(12-5-13-27)15-21(23)33)32-25(17-6-3-4-7-17)24(22)26(34)18-8-10-19(11-9-18)28(29,30)31/h8-11,16-17,22,32H,3-7,12-15H2,1-2H3
InChIKeyKAPTWCORRDGRCD-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.00
Rot. Bonds4

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

2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 59988631) has the molecular formula C28H32F3NO2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID59988631
Molecular FormulaC28H32F3NO2
Molecular Weight471.56 g/mol
Exact Mass471.24
IUPAC Name2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1C2=C(CC3(CCC3)CC2=O)NC(C2CCCC2)=C1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3NO2/c1-16(2)22-23-20(14-27(12-5-13-27)15-21(23)33)32-25(17-6-3-4-7-17)24(22)26(34)18-8-10-19(11-9-18)28(29,30)31/h8-11,16-17,22,32H,3-7,12-15H2,1-2H3
InChIKeyKAPTWCORRDGRCD-UHFFFAOYSA-N
XLogP7.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 59988631) is 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is CC(C)C1C2=C(CC3(CCC3)CC2=O)NC(C2CCCC2)=C1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is KAPTWCORRDGRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO2/c1-16(2)22-23-20(14-27(12-5-13-27)15-21(23)33)32-25(17-6-3-4-7-17)24(22)26(34)18-8-10-19(11-9-18)28(29,30)31/h8-11,16-17,22,32H,3-7,12-15H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 471.56 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 59988631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).