[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

C24H21F3N6O4 — CID 118355311

IUPAC[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2c2noc(-c3ccccc3OC(F)(F)F)n2)c(-n2nccn2)cc1C
InChIInChI=1S/C24H21F3N6O4/c1-14-12-18(33-28-9-10-29-33)16(13-20(14)35-2)23(34)32-11-5-7-17(32)21-30-22(37-31-21)15-6-3-4-8-19(15)36-24(25,26)27/h3-4,6,8-10,12-13,17H,5,7,11H2,1-2H3/t17-/m0/s1
InChIKeyMZISTCJNJATLBB-KRWDZBQOSA-N
MW514.46 g/mol
LogP4.51
Rot. Bonds6

About [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 118355311) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID118355311
Molecular FormulaC24H21F3N6O4
Molecular Weight514.46 g/mol
Exact Mass514.16
IUPAC Name[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2c2noc(-c3ccccc3OC(F)(F)F)n2)c(-n2nccn2)cc1C
InChIInChI=1S/C24H21F3N6O4/c1-14-12-18(33-28-9-10-29-33)16(13-20(14)35-2)23(34)32-11-5-7-17(32)21-30-22(37-31-21)15-6-3-4-8-19(15)36-24(25,26)27/h3-4,6,8-10,12-13,17H,5,7,11H2,1-2H3/t17-/m0/s1
InChIKeyMZISTCJNJATLBB-KRWDZBQOSA-N
XLogP4.51
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (CID 118355311) is [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@H]2c2noc(-c3ccccc3OC(F)(F)F)n2)c(-n2nccn2)cc1C.
What is the InChIKey of [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is MZISTCJNJATLBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c1-14-12-18(33-28-9-10-29-33)16(13-20(14)35-2)23(34)32-11-5-7-17(32)21-30-22(37-31-21)15-6-3-4-8-19(15)36-24(25,26)27/h3-4,6,8-10,12-13,17H,5,7,11H2,1-2H3/t17-/m0/s1.
What are the key properties of [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 514.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).