6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C18H12ClF3N6O — CID 169155512

IUPAC6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3nc2NCc2cccc(Cl)c2)c1
InChIInChI=1S/C18H12ClF3N6O/c19-12-5-1-3-10(7-12)9-23-14-15(26-17-16(25-14)27-29-28-17)24-13-6-2-4-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,25,27)(H,24,26,28)
InChIKeyRZVUVAPQCCTALZ-UHFFFAOYSA-N
MW420.78 g/mol
LogP5.04
Rot. Bonds5

About 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 169155512) has the molecular formula C18H12ClF3N6O and a molecular weight of 420.78 g/mol. Its IUPAC name is 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID169155512
Molecular FormulaC18H12ClF3N6O
Molecular Weight420.78 g/mol
Exact Mass420.07
IUPAC Name6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3nc2NCc2cccc(Cl)c2)c1
InChIInChI=1S/C18H12ClF3N6O/c19-12-5-1-3-10(7-12)9-23-14-15(26-17-16(25-14)27-29-28-17)24-13-6-2-4-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,25,27)(H,24,26,28)
InChIKeyRZVUVAPQCCTALZ-UHFFFAOYSA-N
XLogP5.04
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.78
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 564126
5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 169155527
3-N-(3-chlorophenyl)-2-N-[(4-chlorophenyl)methyl]quinoxaline-2,3-diamine
CID 175722599
6-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 58040119
N-[(3-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 81143843
5-N-(3-chlorophenyl)-6-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 169155486
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22532627
3-bromo-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491991
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62537577
N-(2-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
CID 159464829

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 169155512) is 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is FC(F)(F)c1cccc(Nc2nc3nonc3nc2NCc2cccc(Cl)c2)c1.
What is the InChIKey of 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is RZVUVAPQCCTALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6O/c19-12-5-1-3-10(7-12)9-23-14-15(26-17-16(25-14)27-29-28-17)24-13-6-2-4-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,25,27)(H,24,26,28).
What are the key properties of 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 420.78 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 169155512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).