4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C28H30F3NO3 — CID 58481657

IUPAC4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C28H30F3NO3/c1-16-12-17(2)24(18(3)13-16)25-23(33)15-21(26(25)34)14-19-8-10-32(11-9-19)27(35)20-4-6-22(7-5-20)28(29,30)31/h4-7,12-13,19,21,25H,8-11,14-15H2,1-3H3
InChIKeyYLRFWRRDAQKWSX-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.81
Rot. Bonds4

About 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481657) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481657
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C28H30F3NO3/c1-16-12-17(2)24(18(3)13-16)25-23(33)15-21(26(25)34)14-19-8-10-32(11-9-19)27(35)20-4-6-22(7-5-20)28(29,30)31/h4-7,12-13,19,21,25H,8-11,14-15H2,1-3H3
InChIKeyYLRFWRRDAQKWSX-UHFFFAOYSA-N
XLogP5.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione with MolForge

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Related Compounds

4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
4-(3,5-dimethylpiperidine-1-carbonyl)-9H-fluoren-9-one
CID 3146156
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
N4,N4-diethyl-9-oxo-9H-fluorene-4-carboxamide
CID 2801781
4-benzoyl-N,N-diethylbenzamide
CID 755990
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437062
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone
CID 1437837
[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481657) is 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is YLRFWRRDAQKWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3/c1-16-12-17(2)24(18(3)13-16)25-23(33)15-21(26(25)34)14-19-8-10-32(11-9-19)27(35)20-4-6-22(7-5-20)28(29,30)31/h4-7,12-13,19,21,25H,8-11,14-15H2,1-3H3.
What are the key properties of 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 485.55 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).