N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid

C25H18F6N2O5 — CID 159954292

IUPACN-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]c(=O)oc12.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O3.C9H7F3O2/c17-16(18,19)10-6-4-9(5-7-10)8-13(22)20-11-2-1-3-12-14(11)24-15(23)21-12;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-7H,8H2,(H,20,22)(H,21,23);1-4H,5H2,(H,13,14)
InChIKeyOCNABHJBTDVNJP-UHFFFAOYSA-N
MW540.42 g/mol
LogP5.65
Rot. Bonds5

About N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid

N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 159954292) has the molecular formula C25H18F6N2O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound NameN-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID159954292
Molecular FormulaC25H18F6N2O5
Molecular Weight540.42 g/mol
Exact Mass540.11
IUPAC NameN-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]c(=O)oc12.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O3.C9H7F3O2/c17-16(18,19)10-6-4-9(5-7-10)8-13(22)20-11-2-1-3-12-14(11)24-15(23)21-12;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-7H,8H2,(H,20,22)(H,21,23);1-4H,5H2,(H,13,14)
InChIKeyOCNABHJBTDVNJP-UHFFFAOYSA-N
XLogP5.65
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-(1H-pyrazol-5-yl)acetamide
CID 112522739
N-(2-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25299245
N-(2-aminophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62114868
N-(6-cyclopropyl-5-oxo-6H-naphthalen-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143544149
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 110390501
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
N-(5-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534714
1-(4-chlorophenyl)-3-(2-oxo-3H-1,3-benzoxazol-7-yl)urea
CID 110350578
N-(3-iodophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55462625
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273
2-[methyl-(2-oxo-3H-1,3-benzoxazol-7-yl)amino]acetic acid
CID 83822740
N-(2-chlorophenyl)-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110774027

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid (CID 159954292) is N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]c(=O)oc12.O=C(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OCNABHJBTDVNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3.C9H7F3O2/c17-16(18,19)10-6-4-9(5-7-10)8-13(22)20-11-2-1-3-12-14(11)24-15(23)21-12;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-7H,8H2,(H,20,22)(H,21,23);1-4H,5H2,(H,13,14).
What are the key properties of N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid?
N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 540.42 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-3H-1,3-benzoxazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 159954292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).