dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

C25H25FN4O6 — CID 43931717

IUPACdimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CCCN(Cc3nc(-c4ccc(F)cc4)no3)C2)cc(C(=O)OC)c1
InChIInChI=1S/C25H25FN4O6/c1-34-24(32)17-10-18(25(33)35-2)12-20(11-17)27-23(31)16-4-3-9-30(13-16)14-21-28-22(29-36-21)15-5-7-19(26)8-6-15/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,27,31)
InChIKeyLGGAAEWXCVTVSV-UHFFFAOYSA-N
MW496.50 g/mol
LogP3.30
Rot. Bonds7

About dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 43931717) has the molecular formula C25H25FN4O6 and a molecular weight of 496.50 g/mol. Its IUPAC name is dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID43931717
Molecular FormulaC25H25FN4O6
Molecular Weight496.50 g/mol
Exact Mass496.18
IUPAC Namedimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CCCN(Cc3nc(-c4ccc(F)cc4)no3)C2)cc(C(=O)OC)c1
InChIInChI=1S/C25H25FN4O6/c1-34-24(32)17-10-18(25(33)35-2)12-20(11-17)27-23(31)16-4-3-9-30(13-16)14-21-28-22(29-36-21)15-5-7-19(26)8-6-15/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,27,31)
InChIKeyLGGAAEWXCVTVSV-UHFFFAOYSA-N
XLogP3.30
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N-(4-fluorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930801
N-(3-bromophenyl)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931543
N-(3,4-difluorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930897
N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931832
N-(3,4-difluorophenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930473
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931833
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43931688
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 43932890
N-(4-bromo-2-fluorophenyl)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931691
N-(3,4-dichlorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930899
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43932819
N-(3,4-difluorophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931273

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 43931717) is dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C2CCCN(Cc3nc(-c4ccc(F)cc4)no3)C2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is LGGAAEWXCVTVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O6/c1-34-24(32)17-10-18(25(33)35-2)12-20(11-17)27-23(31)16-4-3-9-30(13-16)14-21-28-22(29-36-21)15-5-7-19(26)8-6-15/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,27,31).
What are the key properties of dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 496.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43931717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).