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

C21H16Cl2F3N3O — CID 4861014

IUPACN-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H16Cl2F3N3O/c22-16-10-7-13(11-17(16)23)27-20(30)12-5-8-14(9-6-12)29-18-4-2-1-3-15(18)19(28-29)21(24,25)26/h5-11H,1-4H2,(H,27,30)
InChIKeyAQMYHLOHIBLANJ-UHFFFAOYSA-N
MW454.28 g/mol
LogP6.33
Rot. Bonds3

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

N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 4861014) has the molecular formula C21H16Cl2F3N3O and a molecular weight of 454.28 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID4861014
Molecular FormulaC21H16Cl2F3N3O
Molecular Weight454.28 g/mol
Exact Mass453.06
IUPAC NameN-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H16Cl2F3N3O/c22-16-10-7-13(11-17(16)23)27-20(30)12-5-8-14(9-6-12)29-18-4-2-1-3-15(18)19(28-29)21(24,25)26/h5-11H,1-4H2,(H,27,30)
InChIKeyAQMYHLOHIBLANJ-UHFFFAOYSA-N
XLogP6.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860983
N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860978
N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3159357
N-pyridin-3-yl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3464405
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860979
N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714892
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3464746
[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 25015616
N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4862351
2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
CID 50992931
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30806254

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 4861014) is N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is AQMYHLOHIBLANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O/c22-16-10-7-13(11-17(16)23)27-20(30)12-5-8-14(9-6-12)29-18-4-2-1-3-15(18)19(28-29)21(24,25)26/h5-11H,1-4H2,(H,27,30).
What are the key properties of N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 454.28 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 4861014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).