N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide

C23H22F3N3O — CID 45189876

IUPACN-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)Cc2c(F)ccc(F)c2F)C1
InChIInChI=1S/C23H22F3N3O/c1-23(2)11-19(28-21(30)10-15-17(24)8-9-18(25)22(15)26)16-13-27-29(20(16)12-23)14-6-4-3-5-7-14/h3-9,13,19H,10-12H2,1-2H3,(H,28,30)
InChIKeyPTBJVUPPLDGPKC-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.66
Rot. Bonds4

About N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide

N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide (PubChem CID 45189876) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide.

Molecular Properties

Compound NameN-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide
PubChem CID45189876
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC NameN-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)Cc2c(F)ccc(F)c2F)C1
InChIInChI=1S/C23H22F3N3O/c1-23(2)11-19(28-21(30)10-15-17(24)8-9-18(25)22(15)26)16-13-27-29(20(16)12-23)14-6-4-3-5-7-14/h3-9,13,19H,10-12H2,1-2H3,(H,28,30)
InChIKeyPTBJVUPPLDGPKC-UHFFFAOYSA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide?
The IUPAC name of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide (CID 45189876) is N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide.
What is the SMILES notation for N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide?
The canonical SMILES for N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide is CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)Cc2c(F)ccc(F)c2F)C1.
What is the InChIKey of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide?
The InChIKey is PTBJVUPPLDGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-23(2)11-19(28-21(30)10-15-17(24)8-9-18(25)22(15)26)16-13-27-29(20(16)12-23)14-6-4-3-5-7-14/h3-9,13,19H,10-12H2,1-2H3,(H,28,30).
What are the key properties of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide?
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide has a molecular weight of 413.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide is sourced from PubChem (CID 45189876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).