N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide

C20H17F3N4O6 — CID 55671461

IUPACN-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide
SMILESCCN(Cc1cccc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1)C(=O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O6/c1-2-25(18(29)20(21,22)23)10-12-4-3-5-13(8-12)24-17(28)11-26-15-7-6-14(27(31)32)9-16(15)33-19(26)30/h3-9H,2,10-11H2,1H3,(H,24,28)
InChIKeyFGTHHSRBKVIZQK-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.05
Rot. Bonds7

About N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide

N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide (PubChem CID 55671461) has the molecular formula C20H17F3N4O6 and a molecular weight of 466.37 g/mol. Its IUPAC name is N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide
PubChem CID55671461
Molecular FormulaC20H17F3N4O6
Molecular Weight466.37 g/mol
Exact Mass466.11
IUPAC NameN-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide
SMILESCCN(Cc1cccc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1)C(=O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O6/c1-2-25(18(29)20(21,22)23)10-12-4-3-5-13(8-12)24-17(28)11-26-15-7-6-14(27(31)32)9-16(15)33-19(26)30/h3-9H,2,10-11H2,1H3,(H,24,28)
InChIKeyFGTHHSRBKVIZQK-UHFFFAOYSA-N
XLogP3.05
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9404142
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688425
N-(3-cyclopentyloxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55563967
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363165
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
CID 43068636
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide
CID 47047150

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide?
The IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide (CID 55671461) is N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide.
What is the SMILES notation for N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide?
The canonical SMILES for N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide is CCN(Cc1cccc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide?
The InChIKey is FGTHHSRBKVIZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O6/c1-2-25(18(29)20(21,22)23)10-12-4-3-5-13(8-12)24-17(28)11-26-15-7-6-14(27(31)32)9-16(15)33-19(26)30/h3-9H,2,10-11H2,1H3,(H,24,28).
What are the key properties of N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide?
N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide has a molecular weight of 466.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 55671461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).