ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate

C28H23F3N2O5 — CID 98389025

IUPACethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C28H23F3N2O5/c1-2-38-27(37)16-6-5-13-32(15-16)24(34)20-11-12-22-23-19(20)9-4-10-21(23)25(35)33(26(22)36)18-8-3-7-17(14-18)28(29,30)31/h3-4,7-12,14,16H,2,5-6,13,15H2,1H3/t16-/m0/s1
InChIKeyREPAYDODEXEMPT-INIZCTEOSA-N
MW524.50 g/mol
LogP5.07
Rot. Bonds4

About ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate (PubChem CID 98389025) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate
PubChem CID98389025
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Nameethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C28H23F3N2O5/c1-2-38-27(37)16-6-5-13-32(15-16)24(34)20-11-12-22-23-19(20)9-4-10-21(23)25(35)33(26(22)36)18-8-3-7-17(14-18)28(29,30)31/h3-4,7-12,14,16H,2,5-6,13,15H2,1H3/t16-/m0/s1
InChIKeyREPAYDODEXEMPT-INIZCTEOSA-N
XLogP5.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 2332869
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylate
CID 42910473

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate (CID 98389025) is ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)C1.
What is the InChIKey of ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is REPAYDODEXEMPT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-2-38-27(37)16-6-5-13-32(15-16)24(34)20-11-12-22-23-19(20)9-4-10-21(23)25(35)33(26(22)36)18-8-3-7-17(14-18)28(29,30)31/h3-4,7-12,14,16H,2,5-6,13,15H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 524.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98389025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).