2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate

C17H19F3N2O5 — CID 17469999

IUPAC2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C17H19F3N2O5/c18-17(19,20)9-25-16(24)22-5-3-12(4-6-22)15(23)21-8-11-1-2-13-14(7-11)27-10-26-13/h1-2,7,12H,3-6,8-10H2,(H,21,23)
InChIKeyBSIPTNBANVANIJ-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.44
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 17469999) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID17469999
Molecular FormulaC17H19F3N2O5
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C17H19F3N2O5/c18-17(19,20)9-25-16(24)22-5-3-12(4-6-22)15(23)21-8-11-1-2-13-14(7-11)27-10-26-13/h1-2,7,12H,3-6,8-10H2,(H,21,23)
InChIKeyBSIPTNBANVANIJ-UHFFFAOYSA-N
XLogP2.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9035725
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24642549
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]piperidine-4-carboxamide
CID 44902165
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11511427
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate (CID 17469999) is 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate is O=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is BSIPTNBANVANIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c18-17(19,20)9-25-16(24)22-5-3-12(4-6-22)15(23)21-8-11-1-2-13-14(7-11)27-10-26-13/h1-2,7,12H,3-6,8-10H2,(H,21,23).
What are the key properties of 2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 388.34 g/mol, XLogP of 2.44, 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-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 17469999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).