3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H17BrFN3O3 — CID 66696800

IUPAC3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1CC(N2CCC(Oc3cc(F)ccc3Br)CC2)=NO1
InChIInChI=1S/C15H17BrFN3O3/c16-11-2-1-9(17)7-12(11)22-10-3-5-20(6-4-10)14-8-13(15(18)21)23-19-14/h1-2,7,10,13H,3-6,8H2,(H2,18,21)
InChIKeyZCDIFCCEMBOGBC-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.02
Rot. Bonds3

About 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 66696800) has the molecular formula C15H17BrFN3O3 and a molecular weight of 386.22 g/mol. Its IUPAC name is 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID66696800
Molecular FormulaC15H17BrFN3O3
Molecular Weight386.22 g/mol
Exact Mass385.04
IUPAC Name3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1CC(N2CCC(Oc3cc(F)ccc3Br)CC2)=NO1
InChIInChI=1S/C15H17BrFN3O3/c16-11-2-1-9(17)7-12(11)22-10-3-5-20(6-4-10)14-8-13(15(18)21)23-19-14/h1-2,7,10,13H,3-6,8H2,(H2,18,21)
InChIKeyZCDIFCCEMBOGBC-UHFFFAOYSA-N
XLogP2.02
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
CID 25204790
ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
CID 90967015
[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate
CID 151575284
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 59738186
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 71089126
ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate
CID 90758406
2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid
CID 66696801
5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-(2H-tetrazol-5-yl)-1,2,4-oxadiazole
CID 141208894
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
CID 56671917
(3S)-3-(2-bromo-5-fluorophenoxy)oxolane
CID 118590561
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 66696800) is 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is NC(=O)C1CC(N2CCC(Oc3cc(F)ccc3Br)CC2)=NO1.
What is the InChIKey of 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZCDIFCCEMBOGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O3/c16-11-2-1-9(17)7-12(11)22-10-3-5-20(6-4-10)14-8-13(15(18)21)23-19-14/h1-2,7,10,13H,3-6,8H2,(H2,18,21).
What are the key properties of 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 386.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 66696800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).