7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine

C22H25F4N7O2 — CID 163564971

IUPAC7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine
SMILESCCC1C2CN(c3nc(C)no3)CC2C1Nc1nc(OCc2ccc(F)c(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C22H25F4N7O2/c1-4-13-14-8-33(21-27-11(2)31-35-21)9-15(14)18(13)28-19-29-20(32(3)30-19)34-10-12-5-6-17(23)16(7-12)22(24,25)26/h5-7,13-15,18H,4,8-10H2,1-3H3,(H,28,30)
InChIKeyFUKYVDLKRNAUGP-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.82
Rot. Bonds7

About 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine

7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine (PubChem CID 163564971) has the molecular formula C22H25F4N7O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine
PubChem CID163564971
Molecular FormulaC22H25F4N7O2
Molecular Weight495.48 g/mol
Exact Mass495.20
IUPAC Name7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine
SMILESCCC1C2CN(c3nc(C)no3)CC2C1Nc1nc(OCc2ccc(F)c(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C22H25F4N7O2/c1-4-13-14-8-33(21-27-11(2)31-35-21)9-15(14)18(13)28-19-29-20(32(3)30-19)34-10-12-5-6-17(23)16(7-12)22(24,25)26/h5-7,13-15,18H,4,8-10H2,1-3H3,(H,28,30)
InChIKeyFUKYVDLKRNAUGP-UHFFFAOYSA-N
XLogP3.82
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine (CID 163564971) is 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine is CCC1C2CN(c3nc(C)no3)CC2C1Nc1nc(OCc2ccc(F)c(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine?
The InChIKey is FUKYVDLKRNAUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N7O2/c1-4-13-14-8-33(21-27-11(2)31-35-21)9-15(14)18(13)28-19-29-20(32(3)30-19)34-10-12-5-6-17(23)16(7-12)22(24,25)26/h5-7,13-15,18H,4,8-10H2,1-3H3,(H,28,30).
What are the key properties of 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine?
7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine has a molecular weight of 495.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 163564971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).