1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine

C18H22F3N3O2 — CID 167835337

IUPAC1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine
SMILESCc1nnc(C(C)NC[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C18H22F3N3O2/c1-11(17-24-23-12(2)26-17)22-10-14-4-3-9-25-16(14)13-5-7-15(8-6-13)18(19,20)21/h5-8,11,14,16,22H,3-4,9-10H2,1-2H3/t11?,14-,16-/m0/s1
InChIKeyPMXKTWSTVOIYDU-VYIWWYPRSA-N
MW369.39 g/mol
LogP4.22
Rot. Bonds5

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

1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine (PubChem CID 167835337) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine
PubChem CID167835337
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine
SMILESCc1nnc(C(C)NC[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C18H22F3N3O2/c1-11(17-24-23-12(2)26-17)22-10-14-4-3-9-25-16(14)13-5-7-15(8-6-13)18(19,20)21/h5-8,11,14,16,22H,3-4,9-10H2,1-2H3/t11?,14-,16-/m0/s1
InChIKeyPMXKTWSTVOIYDU-VYIWWYPRSA-N
XLogP4.22
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
CID 79373159
2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]methyl]propan-2-amine
CID 79370301
N-[[2-(4-fluoro-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365740
N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365469
N-methyl-1-[2-(4-propan-2-yloxyphenyl)oxan-3-yl]methanamine
CID 79365715
N-[[2-(4-propan-2-ylphenyl)oxan-3-yl]methyl]cyclopropanamine
CID 79365200
N-[[2-(4-ethylphenyl)oxolan-3-yl]methyl]propan-2-amine
CID 79367506
N-[[2-(1-methylpyrazol-4-yl)oxan-3-yl]methyl]propan-2-amine
CID 79365651
N-[[2-(4-chlorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
CID 79364574
N-[[2-(4-fluoro-3-methylphenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine
CID 79364659
N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine
CID 79370705
2-methyl-5-[(1R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 51963529

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine?
The IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine (CID 167835337) is 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine is Cc1nnc(C(C)NC[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine?
The InChIKey is PMXKTWSTVOIYDU-VYIWWYPRSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-11(17-24-23-12(2)26-17)22-10-14-4-3-9-25-16(14)13-5-7-15(8-6-13)18(19,20)21/h5-8,11,14,16,22H,3-4,9-10H2,1-2H3/t11?,14-,16-/m0/s1.
What are the key properties of 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine?
1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine has a molecular weight of 369.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]ethanamine is sourced from PubChem (CID 167835337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).