2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide

C25H28F3N3O4 — CID 42682097

IUPAC2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
SMILESCCN(C)C(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(OC)c2OC)n1
InChIInChI=1S/C25H28F3N3O4/c1-5-30(2)24(32)20-16-35-22(29-20)15-31(13-17-8-6-10-19(12-17)25(26,27)28)14-18-9-7-11-21(33-3)23(18)34-4/h6-12,16H,5,13-15H2,1-4H3
InChIKeyXTDOXFJWYPJOAM-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.00
Rot. Bonds10

About 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide

2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 42682097) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
PubChem CID42682097
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
SMILESCCN(C)C(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(OC)c2OC)n1
InChIInChI=1S/C25H28F3N3O4/c1-5-30(2)24(32)20-16-35-22(29-20)15-31(13-17-8-6-10-19(12-17)25(26,27)28)14-18-9-7-11-21(33-3)23(18)34-4/h6-12,16H,5,13-15H2,1-4H3
InChIKeyXTDOXFJWYPJOAM-UHFFFAOYSA-N
XLogP5.00
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831907
N-[(2R)-butan-2-yl]-2-[[(2-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156285
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146138
N-ethyl-2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42833102
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42682095
2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42831924
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436
N-ethyl-2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 46000276

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide (CID 42682097) is 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide is CCN(C)C(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(OC)c2OC)n1.
What is the InChIKey of 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is XTDOXFJWYPJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-5-30(2)24(32)20-16-35-22(29-20)15-31(13-17-8-6-10-19(12-17)25(26,27)28)14-18-9-7-11-21(33-3)23(18)34-4/h6-12,16H,5,13-15H2,1-4H3.
What are the key properties of 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42682097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).