N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

C21H17F3N4O7 — CID 55782019

IUPACN-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O7/c22-21(23,24)13-8-11(25-19(30)16-2-1-7-34-16)3-5-14(13)26-18(29)10-27-15-6-4-12(28(32)33)9-17(15)35-20(27)31/h3-6,8-9,16H,1-2,7,10H2,(H,25,30)(H,26,29)
InChIKeyNQHMXLGSMHLJKL-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.28
Rot. Bonds6

About N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (PubChem CID 55782019) has the molecular formula C21H17F3N4O7 and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
PubChem CID55782019
Molecular FormulaC21H17F3N4O7
Molecular Weight494.38 g/mol
Exact Mass494.10
IUPAC NameN-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O7/c22-21(23,24)13-8-11(25-19(30)16-2-1-7-34-16)3-5-14(13)26-18(29)10-27-15-6-4-12(28(32)33)9-17(15)35-20(27)31/h3-6,8-9,16H,1-2,7,10H2,(H,25,30)(H,26,29)
InChIKeyNQHMXLGSMHLJKL-UHFFFAOYSA-N
XLogP3.28
TPSA145.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[(2-chloro-5-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781980
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-cyclopropyl-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55366968
N-(3-cyclopentyloxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55563967
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-[4-[(4-chloro-3-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782239
N-[4-(3,3-diphenylpropanoylamino)-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781955
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
N-[4-[[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782396
N-[(1S,2R)-2-methylcyclohexyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9427764

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (CID 55782019) is N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is NQHMXLGSMHLJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O7/c22-21(23,24)13-8-11(25-19(30)16-2-1-7-34-16)3-5-14(13)26-18(29)10-27-15-6-4-12(28(32)33)9-17(15)35-20(27)31/h3-6,8-9,16H,1-2,7,10H2,(H,25,30)(H,26,29).
What are the key properties of N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 494.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 55782019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).