(2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C22H24FNO3 — CID 32997684

IUPAC(2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H24FNO3/c1-14-12-15(2)16(3)20(13-14)27-22(26)18-8-10-24(11-9-18)21(25)17-4-6-19(23)7-5-17/h4-7,12-13,18H,8-11H2,1-3H3
InChIKeyVHJKFZBSZPYVEI-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.21
Rot. Bonds3

About (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate

(2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 32997684) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID32997684
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H24FNO3/c1-14-12-15(2)16(3)20(13-14)27-22(26)18-8-10-24(11-9-18)21(25)17-4-6-19(23)7-5-17/h4-7,12-13,18H,8-11H2,1-3H3
InChIKeyVHJKFZBSZPYVEI-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7740015
(6-ethyl-4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46820057
naphthalen-2-yl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 43000155
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
1-(4-fluorobenzoyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperidine-4-carboxamide
CID 17497247
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 36831722
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360135
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 32997684) is (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate is Cc1cc(C)c(C)c(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is VHJKFZBSZPYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-14-12-15(2)16(3)20(13-14)27-22(26)18-8-10-24(11-9-18)21(25)17-4-6-19(23)7-5-17/h4-7,12-13,18H,8-11H2,1-3H3.
What are the key properties of (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
(2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 32997684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).