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

C22H17ClF3N3O2 — CID 122454417

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H17ClF3N3O2/c23-16-6-3-5-15(22(24,25)26)18(16)21(31)29-17-7-2-1-4-14(17)19(28-29)12-8-10-13(11-9-12)20(27)30/h3,5-6,8-11H,1-2,4,7H2,(H2,27,30)
InChIKeyXBQTXBAEAHPFHK-UHFFFAOYSA-N
MW447.84 g/mol
LogP4.89
Rot. Bonds3

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide (PubChem CID 122454417) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide
PubChem CID122454417
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H17ClF3N3O2/c23-16-6-3-5-15(22(24,25)26)18(16)21(31)29-17-7-2-1-4-14(17)19(28-29)12-8-10-13(11-9-12)20(27)30/h3,5-6,8-11H,1-2,4,7H2,(H2,27,30)
InChIKeyXBQTXBAEAHPFHK-UHFFFAOYSA-N
XLogP4.89
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide (CID 122454417) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide is NC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide?
The InChIKey is XBQTXBAEAHPFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c23-16-6-3-5-15(22(24,25)26)18(16)21(31)29-17-7-2-1-4-14(17)19(28-29)12-8-10-13(11-9-12)20(27)30/h3,5-6,8-11H,1-2,4,7H2,(H2,27,30).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide has a molecular weight of 447.84 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide is sourced from PubChem (CID 122454417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).