4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide

C20H18F3N3O3 — CID 24979610

IUPAC4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide
SMILESCc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1
InChIInChI=1S/C20H18F3N3O3/c1-12-4-6-13(7-5-12)19(28)18-15-9-8-14(20(21,22)23)11-16(15)26(29)25(18)10-2-3-17(24)27/h4-9,11H,2-3,10H2,1H3,(H2,24,27)
InChIKeySKPVDKXDASVLQP-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.10
Rot. Bonds6

About 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide

4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide (PubChem CID 24979610) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide.

Molecular Properties

Compound Name4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide
PubChem CID24979610
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide
SMILESCc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1
InChIInChI=1S/C20H18F3N3O3/c1-12-4-6-13(7-5-12)19(28)18-15-9-8-14(20(21,22)23)11-16(15)26(29)25(18)10-2-3-17(24)27/h4-9,11H,2-3,10H2,1H3,(H2,24,27)
InChIKeySKPVDKXDASVLQP-UHFFFAOYSA-N
XLogP3.10
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide?
The IUPAC name of 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide (CID 24979610) is 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide.
What is the SMILES notation for 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide?
The canonical SMILES for 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide is Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1.
What is the InChIKey of 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide?
The InChIKey is SKPVDKXDASVLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12-4-6-13(7-5-12)19(28)18-15-9-8-14(20(21,22)23)11-16(15)26(29)25(18)10-2-3-17(24)27/h4-9,11H,2-3,10H2,1H3,(H2,24,27).
What are the key properties of 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide?
4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide has a molecular weight of 405.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]butanamide is sourced from PubChem (CID 24979610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).