methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride

C22H22ClF3N2O3 — CID 129320240

IUPACmethyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(CCN(Cc2ccccc2)Cc2ccccc2)oc1C(F)(F)F.Cl
InChIInChI=1S/C22H21F3N2O3.ClH/c1-29-21(28)19-20(22(23,24)25)30-18(26-19)12-13-27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3;1H
InChIKeyUSDYQIPPDSPIIU-UHFFFAOYSA-N
MW454.88 g/mol
LogP5.15
Rot. Bonds8

About methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride

methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride (PubChem CID 129320240) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride
PubChem CID129320240
Molecular FormulaC22H22ClF3N2O3
Molecular Weight454.88 g/mol
Exact Mass454.13
IUPAC Namemethyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(CCN(Cc2ccccc2)Cc2ccccc2)oc1C(F)(F)F.Cl
InChIInChI=1S/C22H21F3N2O3.ClH/c1-29-21(28)19-20(22(23,24)25)30-18(26-19)12-13-27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3;1H
InChIKeyUSDYQIPPDSPIIU-UHFFFAOYSA-N
XLogP5.15
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
CID 129320241
methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate
CID 15646209
methyl 2-methyl-5-(2-phenylethyl)-1,3-oxazole-4-carboxylate
CID 21494568
methyl 5-[[benzyl(ethyl)amino]methyl]furan-2-carboxylate
CID 78807669
dimethyl 2-[2-(furan-2-yl)ethyl]-1,3-oxazole-4,5-dicarboxylate
CID 102953727
azane;3-(dibenzylamino)propanoic acid
CID 162310692
methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 175725105
methyl 5-benzyl-1,3-thiazole-4-carboxylate
CID 86069782
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
N,N-dibenzylpropan-1-amine
CID 10840212
methyl 2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]acetate
CID 54470392
methyl N-benzyl-N-trimethylsilylcarbamate
CID 11770501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride (CID 129320240) is methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride is COC(=O)c1nc(CCN(Cc2ccccc2)Cc2ccccc2)oc1C(F)(F)F.Cl.
What is the InChIKey of methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride?
The InChIKey is USDYQIPPDSPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3.ClH/c1-29-21(28)19-20(22(23,24)25)30-18(26-19)12-13-27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3;1H.
What are the key properties of methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride?
methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride has a molecular weight of 454.88 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dibenzylamino)ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 129320240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).