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

C30H34F3NO2 — CID 59988654

IUPAC2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESO=C1CC2(CCC2)CC2=C1C(C1CCCC1)C(C(=O)c1ccc(C(F)(F)F)cc1)=C(C1CCCC1)N2
InChIInChI=1S/C30H34F3NO2/c31-30(32,33)21-12-10-20(11-13-21)28(36)26-24(18-6-1-2-7-18)25-22(34-27(26)19-8-3-4-9-19)16-29(14-5-15-29)17-23(25)35/h10-13,18-19,24,34H,1-9,14-17H2
InChIKeyCQNLCLAWNJUWBT-UHFFFAOYSA-N
MW497.60 g/mol
LogP7.53
Rot. Bonds4

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

2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 59988654) has the molecular formula C30H34F3NO2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID59988654
Molecular FormulaC30H34F3NO2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESO=C1CC2(CCC2)CC2=C1C(C1CCCC1)C(C(=O)c1ccc(C(F)(F)F)cc1)=C(C1CCCC1)N2
InChIInChI=1S/C30H34F3NO2/c31-30(32,33)21-12-10-20(11-13-21)28(36)26-24(18-6-1-2-7-18)25-22(34-27(26)19-8-3-4-9-19)16-29(14-5-15-29)17-23(25)35/h10-13,18-19,24,34H,1-9,14-17H2
InChIKeyCQNLCLAWNJUWBT-UHFFFAOYSA-N
XLogP7.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 59988654) is 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is O=C1CC2(CCC2)CC2=C1C(C1CCCC1)C(C(=O)c1ccc(C(F)(F)F)cc1)=C(C1CCCC1)N2.
What is the InChIKey of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is CQNLCLAWNJUWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO2/c31-30(32,33)21-12-10-20(11-13-21)28(36)26-24(18-6-1-2-7-18)25-22(34-27(26)19-8-3-4-9-19)16-29(14-5-15-29)17-23(25)35/h10-13,18-19,24,34H,1-9,14-17H2.
What are the key properties of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 497.60 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 59988654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).