N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

C20H20F3N3O3 — CID 47537127

IUPACN-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESFC(F)(F)c1cccc(-c2noc(CN(Cc3ccco3)CC3CCCO3)n2)c1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)15-5-1-4-14(10-15)19-24-18(29-25-19)13-26(11-16-6-2-8-27-16)12-17-7-3-9-28-17/h1-2,4-6,8,10,17H,3,7,9,11-13H2
InChIKeyIOPFMPJSWHKHRB-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.53
Rot. Bonds7

About N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 47537127) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID47537127
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESFC(F)(F)c1cccc(-c2noc(CN(Cc3ccco3)CC3CCCO3)n2)c1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)15-5-1-4-14(10-15)19-24-18(29-25-19)13-26(11-16-6-2-8-27-16)12-17-7-3-9-28-17/h1-2,4-6,8,10,17H,3,7,9,11-13H2
InChIKeyIOPFMPJSWHKHRB-UHFFFAOYSA-N
XLogP4.53
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 47537063
2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78820897
2-chloro-N-(furan-2-ylmethyl)-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 42808948
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 124880309
N-(oxolan-2-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 133200584
N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 60565455
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
bis(3-fluorophenyl)-[5-[[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]furan-2-yl]methanol
CID 46015956
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 47537579
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 60585191
5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 119947933
N-(furan-2-ylmethyl)-4-methoxy-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83275000

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 47537127) is N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is FC(F)(F)c1cccc(-c2noc(CN(Cc3ccco3)CC3CCCO3)n2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is IOPFMPJSWHKHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)15-5-1-4-14(10-15)19-24-18(29-25-19)13-26(11-16-6-2-8-27-16)12-17-7-3-9-28-17/h1-2,4-6,8,10,17H,3,7,9,11-13H2.
What are the key properties of N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 407.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 47537127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).