2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate

C19H23F3N2O5 — CID 24642549

IUPAC2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23F3N2O5/c1-12(14-2-3-15-16(10-14)28-9-8-27-15)23-17(25)13-4-6-24(7-5-13)18(26)29-11-19(20,21)22/h2-3,10,12-13H,4-9,11H2,1H3,(H,23,25)
InChIKeyWNHLTTZGGXMRFM-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.05
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 24642549) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID24642549
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Name2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23F3N2O5/c1-12(14-2-3-15-16(10-14)28-9-8-27-15)23-17(25)13-4-6-24(7-5-13)18(26)29-11-19(20,21)22/h2-3,10,12-13H,4-9,11H2,1H3,(H,23,25)
InChIKeyWNHLTTZGGXMRFM-UHFFFAOYSA-N
XLogP3.05
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 131896032
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46448992
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 55566755
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-4-carboxamide
CID 133230458
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999
4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46540565
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 133230402
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 39495813
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 133230460
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495072

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate (CID 24642549) is 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate is CC(NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is WNHLTTZGGXMRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-12(14-2-3-15-16(10-14)28-9-8-27-15)23-17(25)13-4-6-24(7-5-13)18(26)29-11-19(20,21)22/h2-3,10,12-13H,4-9,11H2,1H3,(H,23,25).
What are the key properties of 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24642549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).