ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C28H30F3N3O4 — CID 93156755

IUPACethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C28H30F3N3O4/c1-2-37-27(36)22-9-6-14-34(17-22)26(35)24-19-38-25(32-24)18-33(15-20-7-4-3-5-8-20)16-21-10-12-23(13-11-21)28(29,30)31/h3-5,7-8,10-13,19,22H,2,6,9,14-18H2,1H3/t22-/m1/s1
InChIKeyOLMKAMNREOBWLS-JOCHJYFZSA-N
MW529.56 g/mol
LogP5.31
Rot. Bonds9

About ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 93156755) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID93156755
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Nameethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C28H30F3N3O4/c1-2-37-27(36)22-9-6-14-34(17-22)26(35)24-19-38-25(32-24)18-33(15-20-7-4-3-5-8-20)16-21-10-12-23(13-11-21)28(29,30)31/h3-5,7-8,10-13,19,22H,2,6,9,14-18H2,1H3/t22-/m1/s1
InChIKeyOLMKAMNREOBWLS-JOCHJYFZSA-N
XLogP5.31
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-[2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93145164
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
ethyl 1-[2-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000327
ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753780
ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98439012
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 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42833130
ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98364656
ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42834873
ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000101
ethyl 1-[2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 45247251

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 93156755) is ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is OLMKAMNREOBWLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-2-37-27(36)22-9-6-14-34(17-22)26(35)24-19-38-25(32-24)18-33(15-20-7-4-3-5-8-20)16-21-10-12-23(13-11-21)28(29,30)31/h3-5,7-8,10-13,19,22H,2,6,9,14-18H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93156755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).