N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide

C23H21F3N6O3 — CID 46203396

IUPACN-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)NCCN)c1
InChIInChI=1S/C23H21F3N6O3/c1-14-11-19(30-32(14)13-15-3-2-4-17(12-15)21(33)28-10-9-27)22-29-20(31-35-22)16-5-7-18(8-6-16)34-23(24,25)26/h2-8,11-12H,9-10,13,27H2,1H3,(H,28,33)
InChIKeyHJXSVPVTTQWKPX-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.54
Rot. Bonds8

About N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide

N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide (PubChem CID 46203396) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
PubChem CID46203396
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC NameN-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)NCCN)c1
InChIInChI=1S/C23H21F3N6O3/c1-14-11-19(30-32(14)13-15-3-2-4-17(12-15)21(33)28-10-9-27)22-29-20(31-35-22)16-5-7-18(8-6-16)34-23(24,25)26/h2-8,11-12H,9-10,13,27H2,1H3,(H,28,33)
InChIKeyHJXSVPVTTQWKPX-UHFFFAOYSA-N
XLogP3.54
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide (CID 46203396) is N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
The InChIKey is HJXSVPVTTQWKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-14-11-19(30-32(14)13-15-3-2-4-17(12-15)21(33)28-10-9-27)22-29-20(31-35-22)16-5-7-18(8-6-16)34-23(24,25)26/h2-8,11-12H,9-10,13,27H2,1H3,(H,28,33).
What are the key properties of N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide has a molecular weight of 486.45 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 46203396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).