ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C28H31F2N3O4 — CID 46001149

IUPACethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2coc(CN(Cc3ccc(F)cc3F)C(C)c3ccccc3)n2)C1
InChIInChI=1S/C28H31F2N3O4/c1-3-36-28(35)22-10-7-13-32(16-22)27(34)25-18-37-26(31-25)17-33(19(2)20-8-5-4-6-9-20)15-21-11-12-23(29)14-24(21)30/h4-6,8-9,11-12,14,18-19,22H,3,7,10,13,15-17H2,1-2H3
InChIKeyYCZBFPPHCDGENA-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.13
Rot. Bonds9

About ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 46001149) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID46001149
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Nameethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2coc(CN(Cc3ccc(F)cc3F)C(C)c3ccccc3)n2)C1
InChIInChI=1S/C28H31F2N3O4/c1-3-36-28(35)22-10-7-13-32(16-22)27(34)25-18-37-26(31-25)17-33(19(2)20-8-5-4-6-9-20)15-21-11-12-23(29)14-24(21)30/h4-6,8-9,11-12,14,18-19,22H,3,7,10,13,15-17H2,1-2H3
InChIKeyYCZBFPPHCDGENA-UHFFFAOYSA-N
XLogP5.13
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 46001147
ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000101
ethyl 1-[2-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000327
ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42833697
[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832021
[2-[[(2,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833706
ethyl 1-[2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 45247251
ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42833130
ethyl (3S)-1-[2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98627659
ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156755
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
ethyl (3S)-1-[2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93145164

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 46001149) is ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2coc(CN(Cc3ccc(F)cc3F)C(C)c3ccccc3)n2)C1.
What is the InChIKey of ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is YCZBFPPHCDGENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-3-36-28(35)22-10-7-13-32(16-22)27(34)25-18-37-26(31-25)17-33(19(2)20-8-5-4-6-9-20)15-21-11-12-23(29)14-24(21)30/h4-6,8-9,11-12,14,18-19,22H,3,7,10,13,15-17H2,1-2H3.
What are the key properties of ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 511.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46001149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).