2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide

C21H16F3N5O6 — CID 141162978

IUPAC2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide
SMILESNCC(=O)N(NC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C21H16F3N5O6/c22-21(23,24)15-4-2-1-3-14(15)16-9-10-17(35-16)20(32)27-28(18(30)11-25)26-19(31)12-5-7-13(8-6-12)29(33)34/h1-10H,11,25H2,(H,26,31)(H,27,32)
InChIKeyKUKYEYJIELEPOP-UHFFFAOYSA-N
MW491.38 g/mol
LogP2.65
Rot. Bonds5

About 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide

2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide (PubChem CID 141162978) has the molecular formula C21H16F3N5O6 and a molecular weight of 491.38 g/mol. Its IUPAC name is 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide.

Molecular Properties

Compound Name2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide
PubChem CID141162978
Molecular FormulaC21H16F3N5O6
Molecular Weight491.38 g/mol
Exact Mass491.11
IUPAC Name2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide
SMILESNCC(=O)N(NC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C21H16F3N5O6/c22-21(23,24)15-4-2-1-3-14(15)16-9-10-17(35-16)20(32)27-28(18(30)11-25)26-19(31)12-5-7-13(8-6-12)29(33)34/h1-10H,11,25H2,(H,26,31)(H,27,32)
InChIKeyKUKYEYJIELEPOP-UHFFFAOYSA-N
XLogP2.65
TPSA160.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 52.65
H-Bond Donors ≤ 53
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

2-amino-N-benzamido-N-[[5-(3,5-difluorophenyl)furan-2-carbonyl]amino]acetamide
CID 141162980
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170
5-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 7962022
(5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124641777
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 110824973
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082
5-(2-ethyl-4-nitrophenyl)furan-2-carbohydrazide
CID 91681056
5-(2-fluorophenyl)-N'-(3-nitrobenzoyl)furan-2-carbohydrazide
CID 9402087
3-amino-N-cyclopropyl-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]propanamide;hydrochloride
CID 119303213
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide?
The IUPAC name of 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide (CID 141162978) is 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide.
What is the SMILES notation for 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide?
The canonical SMILES for 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide is NCC(=O)N(NC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide?
The InChIKey is KUKYEYJIELEPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O6/c22-21(23,24)15-4-2-1-3-14(15)16-9-10-17(35-16)20(32)27-28(18(30)11-25)26-19(31)12-5-7-13(8-6-12)29(33)34/h1-10H,11,25H2,(H,26,31)(H,27,32).
What are the key properties of 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide?
2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide has a molecular weight of 491.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-nitrobenzoyl)amino]-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]acetamide is sourced from PubChem (CID 141162978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).