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

C28H28Cl2F3N3O4 — CID 98439012

IUPACethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3cccc(C(F)(F)F)c3)Cc3ccc(Cl)cc3Cl)n2)C1
InChIInChI=1S/C28H28Cl2F3N3O4/c1-2-39-27(38)20-6-4-10-36(15-20)26(37)24-17-40-25(34-24)16-35(14-19-8-9-22(29)12-23(19)30)13-18-5-3-7-21(11-18)28(31,32)33/h3,5,7-9,11-12,17,20H,2,4,6,10,13-16H2,1H3/t20-/m1/s1
InChIKeyVLQQKQWQOGYICL-HXUWFJFHSA-N
MW598.45 g/mol
LogP6.62
Rot. Bonds9

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

ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 98439012) has the molecular formula C28H28Cl2F3N3O4 and a molecular weight of 598.45 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID98439012
Molecular FormulaC28H28Cl2F3N3O4
Molecular Weight598.45 g/mol
Exact Mass597.14
IUPAC Nameethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3cccc(C(F)(F)F)c3)Cc3ccc(Cl)cc3Cl)n2)C1
InChIInChI=1S/C28H28Cl2F3N3O4/c1-2-39-27(38)20-6-4-10-36(15-20)26(37)24-17-40-25(34-24)16-35(14-19-8-9-22(29)12-23(19)30)13-18-5-3-7-21(11-18)28(31,32)33/h3,5,7-9,11-12,17,20H,2,4,6,10,13-16H2,1H3/t20-/m1/s1
InChIKeyVLQQKQWQOGYICL-HXUWFJFHSA-N
XLogP6.62
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.45
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
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-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98627659
ethyl 1-[2-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000327
ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42833130
ethyl (3S)-1-[2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93145164
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-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42831420
2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42831924
ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000101
ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46001149
ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 4222299

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 98439012) is ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3cccc(C(F)(F)F)c3)Cc3ccc(Cl)cc3Cl)n2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is VLQQKQWQOGYICL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28Cl2F3N3O4/c1-2-39-27(38)20-6-4-10-36(15-20)26(37)24-17-40-25(34-24)16-35(14-19-8-9-22(29)12-23(19)30)13-18-5-3-7-21(11-18)28(31,32)33/h3,5,7-9,11-12,17,20H,2,4,6,10,13-16H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 598.45 g/mol, XLogP of 6.62, 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-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98439012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).