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

C28H32F3NO2 — CID 59988637

IUPAC2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCCCC1C2=C(CC3(CCC3)CC2=O)NC(C2CCCC2)=C1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3NO2/c1-2-6-20-23-21(15-27(13-5-14-27)16-22(23)33)32-25(17-7-3-4-8-17)24(20)26(34)18-9-11-19(12-10-18)28(29,30)31/h9-12,17,20,32H,2-8,13-16H2,1H3
InChIKeyPBVJCUPIBMWOIT-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.14
Rot. Bonds5

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

2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 59988637) has the molecular formula C28H32F3NO2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID59988637
Molecular FormulaC28H32F3NO2
Molecular Weight471.56 g/mol
Exact Mass471.24
IUPAC Name2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCCCC1C2=C(CC3(CCC3)CC2=O)NC(C2CCCC2)=C1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3NO2/c1-2-6-20-23-21(15-27(13-5-14-27)16-22(23)33)32-25(17-7-3-4-8-17)24(20)26(34)18-9-11-19(12-10-18)28(29,30)31/h9-12,17,20,32H,2-8,13-16H2,1H3
InChIKeyPBVJCUPIBMWOIT-UHFFFAOYSA-N
XLogP7.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 59988637) is 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is CCCC1C2=C(CC3(CCC3)CC2=O)NC(C2CCCC2)=C1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is PBVJCUPIBMWOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO2/c1-2-6-20-23-21(15-27(13-5-14-27)16-22(23)33)32-25(17-7-3-4-8-17)24(20)26(34)18-9-11-19(12-10-18)28(29,30)31/h9-12,17,20,32H,2-8,13-16H2,1H3.
What are the key properties of 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
2-cyclopentyl-4-propyl-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 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 59988637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).