2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole

C18H22F3N3O — CID 56904163

IUPAC2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(CN2CCCC(CCc3ccccc3C(F)(F)F)C2)o1
InChIInChI=1S/C18H22F3N3O/c1-13-22-23-17(25-13)12-24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3
InChIKeyMPOBTWXBTJTKKN-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.24
Rot. Bonds5

About 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole

2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 56904163) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID56904163
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(CN2CCCC(CCc3ccccc3C(F)(F)F)C2)o1
InChIInChI=1S/C18H22F3N3O/c1-13-22-23-17(25-13)12-24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3
InChIKeyMPOBTWXBTJTKKN-UHFFFAOYSA-N
XLogP4.24
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-5-[1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 45913521
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 51086803
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-(2-phenylphenyl)methanamine
CID 51107181
N-methyl-1-(2-phenylphenyl)-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 52875918
1-(4-fluorophenyl)-N-methyl-1-phenyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 53569298
N,N-dimethyl-1-(5-{[4-(3-phenylpropyl)piperidin-1-yl]carbonyl}-1,3,4-oxadiazol-2-yl)methanamine
CID 56878484
1-[(5-Cyclopropyl-1,3,4-oxadiazol-2-YL)methyl]-3-[2-(2,6-difluorophenyl)ethyl]piperidine
CID 56881446
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine
CID 75521374
1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine
CID 77084095
2-tert-butyl-5-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95314623
8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(2R)-2-phenylpropyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 96404748
2-[[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 97109660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole (CID 56904163) is 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole is Cc1nnc(CN2CCCC(CCc3ccccc3C(F)(F)F)C2)o1.
What is the InChIKey of 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is MPOBTWXBTJTKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-13-22-23-17(25-13)12-24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3.
What are the key properties of 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole?
2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 353.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56904163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).