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

C31H40F3NO — CID 143257559

IUPAC4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane
SMILESC=C(C1=C(C(C)C)NC2=C(C(=O)CC3(CCC3)C2)C1C1CCCC1)c1ccc(C(F)(F)F)cc1.CC
InChIInChI=1S/C29H34F3NO.C2H6/c1-17(2)27-24(18(3)19-9-11-21(12-10-19)29(30,31)32)25(20-7-4-5-8-20)26-22(33-27)15-28(13-6-14-28)16-23(26)34;1-2/h9-12,17,20,25,33H,3-8,13-16H2,1-2H3;1-2H3
InChIKeyHYHQVJVGYOWWEC-UHFFFAOYSA-N
MW499.66 g/mol
LogP8.85
Rot. Bonds4

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

4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane (PubChem CID 143257559) has the molecular formula C31H40F3NO and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane.

Molecular Properties

Compound Name4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane
PubChem CID143257559
Molecular FormulaC31H40F3NO
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane
SMILESC=C(C1=C(C(C)C)NC2=C(C(=O)CC3(CCC3)C2)C1C1CCCC1)c1ccc(C(F)(F)F)cc1.CC
InChIInChI=1S/C29H34F3NO.C2H6/c1-17(2)27-24(18(3)19-9-11-21(12-10-19)29(30,31)32)25(20-7-4-5-8-20)26-22(33-27)15-28(13-6-14-28)16-23(26)34;1-2/h9-12,17,20,25,33H,3-8,13-16H2,1-2H3;1-2H3
InChIKeyHYHQVJVGYOWWEC-UHFFFAOYSA-N
XLogP8.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988645
2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
CID 142825390
4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[6,8-dihydroquinoline-7,1'-cyclobutane]-5-one
CID 59988655
[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 72558979
[(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59988670
2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 91336685
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one
CID 21133248
N-(1-piperidin-3-ylethyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119473934
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide
CID 70607183
5-cyclohexyl-4-(2,2-dimethylpropanoyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 123160075

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane?
The IUPAC name of 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane (CID 143257559) is 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane.
What is the SMILES notation for 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane?
The canonical SMILES for 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane is C=C(C1=C(C(C)C)NC2=C(C(=O)CC3(CCC3)C2)C1C1CCCC1)c1ccc(C(F)(F)F)cc1.CC.
What is the InChIKey of 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane?
The InChIKey is HYHQVJVGYOWWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO.C2H6/c1-17(2)27-24(18(3)19-9-11-21(12-10-19)29(30,31)32)25(20-7-4-5-8-20)26-22(33-27)15-28(13-6-14-28)16-23(26)34;1-2/h9-12,17,20,25,33H,3-8,13-16H2,1-2H3;1-2H3.
What are the key properties of 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane?
4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane has a molecular weight of 499.66 g/mol, XLogP of 8.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane is sourced from PubChem (CID 143257559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).