5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C18H17F3N4O — CID 25469306

IUPAC5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESC[C@H]1c2cccn2CCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H17F3N4O/c1-12-15-3-2-8-24(15)9-10-25(12)11-16-22-17(23-26-16)13-4-6-14(7-5-13)18(19,20)21/h2-8,12H,9-11H2,1H3/t12-/m0/s1
InChIKeyOCULDNVTDOUNRV-LBPRGKRZSA-N
MW362.36 g/mol
LogP4.13
Rot. Bonds3

About 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 25469306) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID25469306
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESC[C@H]1c2cccn2CCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H17F3N4O/c1-12-15-3-2-8-24(15)9-10-25(12)11-16-22-17(23-26-16)13-4-6-14(7-5-13)18(19,20)21/h2-8,12H,9-11H2,1H3/t12-/m0/s1
InChIKeyOCULDNVTDOUNRV-LBPRGKRZSA-N
XLogP4.13
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
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5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 47089231
5-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32742768
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
3,3-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 55987247
5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120755789
3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 9452459
ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate
CID 28734125
2-methyl-N-[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]propanamide
CID 55739060
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32655601

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 25469306) is 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is C[C@H]1c2cccn2CCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is OCULDNVTDOUNRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-12-15-3-2-8-24(15)9-10-25(12)11-16-22-17(23-26-16)13-4-6-14(7-5-13)18(19,20)21/h2-8,12H,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 362.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25469306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).