N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C25H19F3N6O2 — CID 123206146

IUPACN-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C25H19F3N6O2/c26-25(27,28)17-8-4-7-16(13-17)19-9-10-20-21(29-19)34(18-11-12-33(20)14-18)24(35)30-23-32-31-22(36-23)15-5-2-1-3-6-15/h1-10,13,18H,11-12,14H2,(H,30,32,35)
InChIKeyFSUSBBRIAUOLIT-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.45
Rot. Bonds3

About N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 123206146) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID123206146
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC NameN-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C25H19F3N6O2/c26-25(27,28)17-8-4-7-16(13-17)19-9-10-20-21(29-19)34(18-11-12-33(20)14-18)24(35)30-23-32-31-22(36-23)15-5-2-1-3-6-15/h1-10,13,18H,11-12,14H2,(H,30,32,35)
InChIKeyFSUSBBRIAUOLIT-UHFFFAOYSA-N
XLogP5.45
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

N-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)-5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 137644436
N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 137646186
US11390631, Example 275
CID 134461421
(9S)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117706837
N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125222
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125223
N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125225
methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate
CID 118969395
(9S)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969468
(9S)-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969469
1-[3-Amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-pentyl-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)urea
CID 130436555
1-[3-Amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-pentyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)urea
CID 130436558

Frequently Asked Questions

What is the IUPAC name of N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 123206146) is N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1nnc(-c2ccccc2)o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2.
What is the InChIKey of N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is FSUSBBRIAUOLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c26-25(27,28)17-8-4-7-16(13-17)19-9-10-20-21(29-19)34(18-11-12-33(20)14-18)24(35)30-23-32-31-22(36-23)15-5-2-1-3-6-15/h1-10,13,18H,11-12,14H2,(H,30,32,35).
What are the key properties of N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 123206146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).