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

C21H18F3N3O — CID 4860978

IUPACN-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(Nc1ccccc1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)19-17-8-4-5-9-18(17)27(26-19)16-12-10-14(11-13-16)20(28)25-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9H2,(H,25,28)
InChIKeyQXSVIIDRXFOQMU-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.02
Rot. Bonds3

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

N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 4860978) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID4860978
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC NameN-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(Nc1ccccc1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)19-17-8-4-5-9-18(17)27(26-19)16-12-10-14(11-13-16)20(28)25-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9H2,(H,25,28)
InChIKeyQXSVIIDRXFOQMU-UHFFFAOYSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-pyridin-3-yl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3464405
N-(3-chlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860983
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860979
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014
N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3159357
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3464746
2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
CID 50992931
N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4862351
N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]benzamide
CID 24826364
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714892

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 4860978) is N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is O=C(Nc1ccccc1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is QXSVIIDRXFOQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)19-17-8-4-5-9-18(17)27(26-19)16-12-10-14(11-13-16)20(28)25-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9H2,(H,25,28).
What are the key properties of N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 385.39 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 4860978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).