N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline

C19H20F3N5O — CID 58267538

IUPACN,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2noc(Cn3nc(C(F)(F)F)c4c3CCCC4)n2)cc1
InChIInChI=1S/C19H20F3N5O/c1-26(2)13-9-7-12(8-10-13)18-23-16(28-25-18)11-27-15-6-4-3-5-14(15)17(24-27)19(20,21)22/h7-10H,3-6,11H2,1-2H3
InChIKeyCGLWYXRGILDGOE-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.94
Rot. Bonds4

About N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline

N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 58267538) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID58267538
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC NameN,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2noc(Cn3nc(C(F)(F)F)c4c3CCCC4)n2)cc1
InChIInChI=1S/C19H20F3N5O/c1-26(2)13-9-7-12(8-10-13)18-23-16(28-25-18)11-27-15-6-4-3-5-14(15)17(24-27)19(20,21)22/h7-10H,3-6,11H2,1-2H3
InChIKeyCGLWYXRGILDGOE-UHFFFAOYSA-N
XLogP3.94
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline (CID 58267538) is N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline is CN(C)c1ccc(-c2noc(Cn3nc(C(F)(F)F)c4c3CCCC4)n2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is CGLWYXRGILDGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-26(2)13-9-7-12(8-10-13)18-23-16(28-25-18)11-27-15-6-4-3-5-14(15)17(24-27)19(20,21)22/h7-10H,3-6,11H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 391.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 58267538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).