N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine

C48H40F6N6O2 — CID 87091084

IUPACN-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
SMILESCNCc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(C(F)(F)F)c3)n2)c1.Cc1ccccc1-c1ccc(-c2nc(-c3ccc([C@@H](C)N)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/2C24H20F3N3O/c1-15-6-3-4-9-19(15)20-11-10-18(13-21(20)24(25,26)27)23-29-22(30-31-23)17-8-5-7-16(12-17)14-28-2;1-14-5-3-4-6-19(14)20-12-11-18(13-21(20)24(25,26)27)23-29-22(30-31-23)17-9-7-16(8-10-17)15(2)28/h3-13,28H,14H2,1-2H3;3-13,15H,28H2,1-2H3/t;15-/m.1/s1
InChIKeyKVXIFGNDFCQCAG-DYYGGQLPSA-N
MW846.88 g/mol
LogP12.53
Rot. Bonds9

About N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine

N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine (PubChem CID 87091084) has the molecular formula C48H40F6N6O2 and a molecular weight of 846.88 g/mol. Its IUPAC name is N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
PubChem CID87091084
Molecular FormulaC48H40F6N6O2
Molecular Weight846.88 g/mol
Exact Mass846.31
IUPAC NameN-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
SMILESCNCc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(C(F)(F)F)c3)n2)c1.Cc1ccccc1-c1ccc(-c2nc(-c3ccc([C@@H](C)N)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/2C24H20F3N3O/c1-15-6-3-4-9-19(15)20-11-10-18(13-21(20)24(25,26)27)23-29-22(30-31-23)17-8-5-7-16(12-17)14-28-2;1-14-5-3-4-6-19(14)20-12-11-18(13-21(20)24(25,26)27)23-29-22(30-31-23)17-9-7-16(8-10-17)15(2)28/h3-13,28H,14H2,1-2H3;3-13,15H,28H2,1-2H3/t;15-/m.1/s1
InChIKeyKVXIFGNDFCQCAG-DYYGGQLPSA-N
XLogP12.53
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.88
LogP ≤ 512.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine?
The IUPAC name of N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine (CID 87091084) is N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine is CNCc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(C(F)(F)F)c3)n2)c1.Cc1ccccc1-c1ccc(-c2nc(-c3ccc([C@@H](C)N)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine?
The InChIKey is KVXIFGNDFCQCAG-DYYGGQLPSA-N. The full InChI is InChI=1S/2C24H20F3N3O/c1-15-6-3-4-9-19(15)20-11-10-18(13-21(20)24(25,26)27)23-29-22(30-31-23)17-8-5-7-16(12-17)14-28-2;1-14-5-3-4-6-19(14)20-12-11-18(13-21(20)24(25,26)27)23-29-22(30-31-23)17-9-7-16(8-10-17)15(2)28/h3-13,28H,14H2,1-2H3;3-13,15H,28H2,1-2H3/t;15-/m.1/s1.
What are the key properties of N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine?
N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine has a molecular weight of 846.88 g/mol, XLogP of 12.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 87091084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).