N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide

C20H19F3N2O4 — CID 91677651

IUPACN-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3ccc(OC)c(OC)c3)nc2c1
InChIInChI=1S/C20H19F3N2O4/c1-5-25(19(26)20(21,22)23)13-8-11(2)17-14(10-13)24-18(29-17)12-6-7-15(27-3)16(9-12)28-4/h6-10H,5H2,1-4H3
InChIKeyPUKOPARQOAIXRR-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.74
Rot. Bonds5

About N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide

N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 91677651) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID91677651
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3ccc(OC)c(OC)c3)nc2c1
InChIInChI=1S/C20H19F3N2O4/c1-5-25(19(26)20(21,22)23)13-8-11(2)17-14(10-13)24-18(29-17)12-6-7-15(27-3)16(9-12)28-4/h6-10H,5H2,1-4H3
InChIKeyPUKOPARQOAIXRR-UHFFFAOYSA-N
XLogP4.74
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide (CID 91677651) is N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide is CCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3ccc(OC)c(OC)c3)nc2c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is PUKOPARQOAIXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-5-25(19(26)20(21,22)23)13-8-11(2)17-14(10-13)24-18(29-17)12-6-7-15(27-3)16(9-12)28-4/h6-10H,5H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 408.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91677651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).