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

C20H22F3N3O2 — CID 4714874

IUPACN-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(NCC1CCCO1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)18-16-5-1-2-6-17(16)26(25-18)14-9-7-13(8-10-14)19(27)24-12-15-4-3-11-28-15/h7-10,15H,1-6,11-12H2,(H,24,27)
InChIKeyVPHSLEWQOYBRAM-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.68
Rot. Bonds4

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

N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 4714874) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID4714874
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(NCC1CCCO1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)18-16-5-1-2-6-17(16)26(25-18)14-9-7-13(8-10-14)19(27)24-12-15-4-3-11-28-15/h7-10,15H,1-6,11-12H2,(H,24,27)
InChIKeyVPHSLEWQOYBRAM-UHFFFAOYSA-N
XLogP3.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860978
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1474531
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860979
[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44762278
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 4714874) is N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is O=C(NCC1CCCO1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is VPHSLEWQOYBRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)18-16-5-1-2-6-17(16)26(25-18)14-9-7-13(8-10-14)19(27)24-12-15-4-3-11-28-15/h7-10,15H,1-6,11-12H2,(H,24,27).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 393.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 4714874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).