N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

C17H21F3N4O — CID 29208508

IUPACN-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C[C@@H]1CCCN1C
InChIInChI=1S/C17H21F3N4O/c1-23(10-14-4-3-9-24(14)2)11-15-21-16(22-25-15)12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyXTNJMACPCCDZFD-AWEZNQCLSA-N
MW354.38 g/mol
LogP3.28
Rot. Bonds5

About N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 29208508) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID29208508
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC NameN-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C[C@@H]1CCCN1C
InChIInChI=1S/C17H21F3N4O/c1-23(10-14-4-3-9-24(14)2)11-15-21-16(22-25-15)12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyXTNJMACPCCDZFD-AWEZNQCLSA-N
XLogP3.28
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-morpholin-4-ylethanone
CID 134033852
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CID 6485769
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 55816296
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-phenylethanol
CID 45235261
2-[[methyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 109397716
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CID 30852488
N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 28734076
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 43054305

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 29208508) is N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C[C@@H]1CCCN1C.
What is the InChIKey of N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is XTNJMACPCCDZFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-23(10-14-4-3-9-24(14)2)11-15-21-16(22-25-15)12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 354.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 29208508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).