N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

C22H20F3N3O — CID 4860979

IUPACN-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H20F3N3O/c1-14-6-2-4-8-18(14)26-21(29)15-10-12-16(13-11-15)28-19-9-5-3-7-17(19)20(27-28)22(23,24)25/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,26,29)
InChIKeyHRKOKRDDEUUCNP-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.33
Rot. Bonds3

About N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 4860979) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID4860979
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H20F3N3O/c1-14-6-2-4-8-18(14)26-21(29)15-10-12-16(13-11-15)28-19-9-5-3-7-17(19)20(27-28)22(23,24)25/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,26,29)
InChIKeyHRKOKRDDEUUCNP-UHFFFAOYSA-N
XLogP5.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 4860979) is N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is Cc1ccccc1NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is HRKOKRDDEUUCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-14-6-2-4-8-18(14)26-21(29)15-10-12-16(13-11-15)28-19-9-5-3-7-17(19)20(27-28)22(23,24)25/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,26,29).
What are the key properties of N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 399.42 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 4860979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).