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

C19H15Cl2F3N2O3 — CID 91677643

IUPACN-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3cc(Cl)c(OC)c(Cl)c3)nc2c1
InChIInChI=1S/C19H15Cl2F3N2O3/c1-4-26(18(27)19(22,23)24)11-5-9(2)15-14(8-11)25-17(29-15)10-6-12(20)16(28-3)13(21)7-10/h5-8H,4H2,1-3H3
InChIKeyZGEHYJZPJWWNFA-UHFFFAOYSA-N
MW447.24 g/mol
LogP6.03
Rot. Bonds4

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

N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 91677643) has the molecular formula C19H15Cl2F3N2O3 and a molecular weight of 447.24 g/mol. Its IUPAC name is N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID91677643
Molecular FormulaC19H15Cl2F3N2O3
Molecular Weight447.24 g/mol
Exact Mass446.04
IUPAC NameN-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3cc(Cl)c(OC)c(Cl)c3)nc2c1
InChIInChI=1S/C19H15Cl2F3N2O3/c1-4-26(18(27)19(22,23)24)11-5-9(2)15-14(8-11)25-17(29-15)10-6-12(20)16(28-3)13(21)7-10/h5-8H,4H2,1-3H3
InChIKeyZGEHYJZPJWWNFA-UHFFFAOYSA-N
XLogP6.03
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide (CID 91677643) is N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide is CCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3cc(Cl)c(OC)c(Cl)c3)nc2c1.
What is the InChIKey of N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is ZGEHYJZPJWWNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O3/c1-4-26(18(27)19(22,23)24)11-5-9(2)15-14(8-11)25-17(29-15)10-6-12(20)16(28-3)13(21)7-10/h5-8H,4H2,1-3H3.
What are the key properties of N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 447.24 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91677643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).