4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide

C21H16F3N5O5 — CID 60576123

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C21H16F3N5O5/c22-21(23,24)18-9-10-25-28(18)14-5-3-13(4-6-14)26-19(30)2-1-11-27-16-8-7-15(29(32)33)12-17(16)34-20(27)31/h3-10,12H,1-2,11H2,(H,26,30)
InChIKeyFUYWUOTVEYPWLT-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.13
Rot. Bonds7

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide (PubChem CID 60576123) has the molecular formula C21H16F3N5O5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide
PubChem CID60576123
Molecular FormulaC21H16F3N5O5
Molecular Weight475.38 g/mol
Exact Mass475.11
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C21H16F3N5O5/c22-21(23,24)18-9-10-25-28(18)14-5-3-13(4-6-14)26-19(30)2-1-11-27-16-8-7-15(29(32)33)12-17(16)34-20(27)31/h3-10,12H,1-2,11H2,(H,26,30)
InChIKeyFUYWUOTVEYPWLT-UHFFFAOYSA-N
XLogP4.13
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

Analyze 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 37193877
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 9043748
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24529865
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55836938
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 31871617
N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 27826809
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide (CID 60576123) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(-n2nccc2C(F)(F)F)cc1.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide?
The InChIKey is FUYWUOTVEYPWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O5/c22-21(23,24)18-9-10-25-28(18)14-5-3-13(4-6-14)26-19(30)2-1-11-27-16-8-7-15(29(32)33)12-17(16)34-20(27)31/h3-10,12H,1-2,11H2,(H,26,30).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide has a molecular weight of 475.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide is sourced from PubChem (CID 60576123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).