N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

C22H21F3N2O4 — CID 46096909

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(C)noc2-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F3N2O4/c1-13-19(20(31-27-13)15-5-4-6-16(12-15)22(23,24)25)21(28)26-10-9-14-7-8-17(29-2)18(11-14)30-3/h4-8,11-12H,9-10H2,1-3H3,(H,26,28)
InChIKeyJTVXKXUYIVQDGK-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.66
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 46096909) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
PubChem CID46096909
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(C)noc2-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F3N2O4/c1-13-19(20(31-27-13)15-5-4-6-16(12-15)22(23,24)25)21(28)26-10-9-14-7-8-17(29-2)18(11-14)30-3/h4-8,11-12H,9-10H2,1-3H3,(H,26,28)
InChIKeyJTVXKXUYIVQDGK-UHFFFAOYSA-N
XLogP4.66
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46097083
5-(3-fluorophenyl)-N-[2-(6-methoxy-3-pyridinyl)ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 46097261
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 5295724
N-[2-(6-methoxy-3-pyridinyl)ethyl]-3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
CID 46097417
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673106
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1070606
6-(3-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyridine-3-carboxamide
CID 27017500
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69441638
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 71802444
5-(2-methoxyphenyl)-3-methyl-N-(2-pyridin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 46097081

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide (CID 46096909) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide is COc1ccc(CCNC(=O)c2c(C)noc2-c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is JTVXKXUYIVQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-13-19(20(31-27-13)15-5-4-6-16(12-15)22(23,24)25)21(28)26-10-9-14-7-8-17(29-2)18(11-14)30-3/h4-8,11-12H,9-10H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46096909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).