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

C31H46F3N3O — CID 4862351

IUPACN-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C31H46F3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-30(38)25-20-22-26(23-21-25)37-28-19-16-15-18-27(28)29(36-37)31(32,33)34/h20-23H,2-19,24H2,1H3,(H,35,38)
InChIKeyYXRWDJNVMZUGDI-UHFFFAOYSA-N
MW533.72 g/mol
LogP8.98
Rot. Bonds17

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

N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 4862351) has the molecular formula C31H46F3N3O and a molecular weight of 533.72 g/mol. Its IUPAC name is N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID4862351
Molecular FormulaC31H46F3N3O
Molecular Weight533.72 g/mol
Exact Mass533.36
IUPAC NameN-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C31H46F3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-30(38)25-20-22-26(23-21-25)37-28-19-16-15-18-27(28)29(36-37)31(32,33)34/h20-23H,2-19,24H2,1H3,(H,35,38)
InChIKeyYXRWDJNVMZUGDI-UHFFFAOYSA-N
XLogP8.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3159357
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860978
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860979
2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
CID 50992931
N-(3-chlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860983
[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3464746
4-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]benzamide
CID 90614856
N-pyridin-3-yl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3464405
N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]benzamide
CID 24826364

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 4862351) is N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is CCCCCCCCCCCCCCCCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is YXRWDJNVMZUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-30(38)25-20-22-26(23-21-25)37-28-19-16-15-18-27(28)29(36-37)31(32,33)34/h20-23H,2-19,24H2,1H3,(H,35,38).
What are the key properties of N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 533.72 g/mol, XLogP of 8.98, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 4862351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).