2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile

C25H30F3NO3 — CID 58764147

IUPAC2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-3-23(4-2,16-29)20-10-9-17(13-21(20)25(26,27)28)11-12-24(18-7-5-6-8-18)15-19(30)14-22(31)32-24/h9-10,13,18H,3-8,11-12,14-15H2,1-2H3
InChIKeyCILXCRGKNPXXDQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.05
Rot. Bonds7

About 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile

2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile (PubChem CID 58764147) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
PubChem CID58764147
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-3-23(4-2,16-29)20-10-9-17(13-21(20)25(26,27)28)11-12-24(18-7-5-6-8-18)15-19(30)14-22(31)32-24/h9-10,13,18H,3-8,11-12,14-15H2,1-2H3
InChIKeyCILXCRGKNPXXDQ-UHFFFAOYSA-N
XLogP6.05
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 142935262
6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762571
6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762679
6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
CID 58762700
6-cyclopentyl-6-[2-(4-hydroxy-3-propylphenyl)ethyl]oxane-2,4-dione
CID 58762314
N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide
CID 58764030
6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 16728719
6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
CID 58764163
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
CID 10388900
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
CID 68865846

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
The IUPAC name of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile (CID 58764147) is 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile.
What is the SMILES notation for 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
The canonical SMILES for 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile is CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
The InChIKey is CILXCRGKNPXXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-3-23(4-2,16-29)20-10-9-17(13-21(20)25(26,27)28)11-12-24(18-7-5-6-8-18)15-19(30)14-22(31)32-24/h9-10,13,18H,3-8,11-12,14-15H2,1-2H3.
What are the key properties of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile has a molecular weight of 449.51 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile is sourced from PubChem (CID 58764147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).